157009886
  -OEChem-03242319133D

 80 83  0     1  0  0  0  0  0999 V2000
   -7.7918   -1.1280    0.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    0.1363   -0.7453 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0813    1.1072    0.1572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0881   -0.4729    0.1993 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6227   -0.6401   -0.1553 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1536    0.5296   -0.3547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5747    0.9591    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3973    0.5690    0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3211   -1.2959   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1887   -1.5343   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    2.4468   -0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    2.0702   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1531   -1.9560    0.4716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9437    0.4256    0.3908 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8989    1.8983   -0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2621    0.0273   -1.2689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4459    0.3587   -2.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041    1.9999   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8370   -0.6973   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6655   -2.1058    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3987   -0.9212    0.9851 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6664    0.4592   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6636    1.5861    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2075   -1.5016   -1.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0399   -0.1067    0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781    0.2450    1.0314 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5838   -0.4654    0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947   -0.0076    2.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043    0.0059    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5081   -1.9914    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    0.8408    1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -0.6598    1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    0.1458    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441    0.5896    1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6003   -1.4880    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.0600   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4061   -1.5820   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -2.5282   -0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4951    3.1240    0.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.9625   -0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    2.5571   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    2.4192    0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8749   -1.9958    1.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6850   -2.8265   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2671    0.4673   -0.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605    2.7315    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987    2.0496   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1376    0.4389   -2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421    1.3162   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -0.4256   -2.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    0.3592   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    3.0028   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2845    0.0894   -2.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887   -0.5908   -1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5088   -1.6570   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9755   -3.0310    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9700   -2.2335   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383   -0.9153    2.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7391    1.5527   -0.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918    0.1243   -1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3345    1.6793    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7483    1.4355    1.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4799    2.5384    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0176   -1.9865   -0.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -1.8286   -2.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1609   -1.8948   -1.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3539    0.3233    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888   -1.1880    0.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -1.9608    1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6100    1.3263    0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4213   -0.2212   -0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685    0.6034    3.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000   -1.0541    2.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5856    0.2608    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3172   -0.3004    1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0742    1.0967    0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7215   -0.4158   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861   -2.4613   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5521   -2.3867   -0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643   -2.3240    1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 69  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 20  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 21  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 25  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 26  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 70  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
157009886

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
13
91
122
10
95
83
123
49
40
138
63
157
19
64
94
143
121
146
105
85
29
74
141
127
111
1
37
21
118
137
71
62
153
30
98
70
22
115
106
17
114
68
41
144
158
58
2
120
107
81
109
145
38
147
56
84
101
61
110
6
92
44
126
55
12
51
53
77
88
66
33
15
99
52
131
79
73
159
135
3
125
142
76
57
20
14
72
39
103
69
151
43
35
46
150
67
25
87
34
8
42
23
129
75
149
140
54
78
7
36
32
65
11
86
47
48
16
96
124
90
116
119
97
9
27
108
59
148
80
82
112
134
155
89
100
154
60
31
18
128
4
24
136
93
28
113
130
104
5
132
26
45
133
50
152
162
161
117
102
156
160
139

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
15 0.14
18 -0.29
21 0.28
3 0.14
4 0.14
52 0.15
69 0.4
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 24 hydrophobe
1 28 hydrophobe
3 27 29 30 hydrophobe
5 16 22 25 26 27 hydrophobe
5 2 3 6 11 12 rings
6 2 3 4 7 9 10 rings
6 4 5 7 8 15 18 rings
6 5 8 13 14 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
095BC7DE0000000D

> <PUBCHEM_MMFF94_ENERGY>
95.8272

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.85

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17917711322991504504
10076449 9 11386373625751143029
10299344 5 17967253105183836458
10319926 262 18341325673498324641
10533779 47 17775013354239674074
11135926 11 18408316670964450239
11456790 92 18270134487024738689
11646440 116 18060704996137764440
11719270 70 18343024385110162126
12035758 1 18059855090496923120
12166972 35 17168146770998602148
12236239 1 17676492760965951557
12516196 113 18343305868243926448
12838862 33 18341040832174783573
13540713 4 17843130203818356892
13668630 136 17240202127627424802
13673619 4 16877939451712894628
13685833 64 17967250914449854576
13782708 43 17676205818163602658
14028597 1 18113897117889314792
14068700 675 18113622308828817925
14251764 18 18114186354135393308
14394314 77 18335985263912848921
14849402 71 18267868474621782400
15183329 4 8214147365578068916
15198563 99 13479400640123480670
15301273 46 17918280835923901692
15961568 22 11887683870001965483
16994733 274 13038913213339338227
18603816 31 17604148237786440051
20105231 36 18202569459091526358
2026 5 15647878325184764722
21033648 29 17561073705156236403
21130935 74 18272090487497557138
21150785 3 10881403132059211600
21267235 1 18407762534631325966
21792934 111 18201440242145409169
22122407 14 14692572182392442898
22224240 67 16702303464075827839
23522609 53 17897758467965807693
23559900 14 18341336690237417349
23569914 152 13339176623265319986
23569943 247 16588571024891446529
24771293 8 17702937158418409680
249057 3 14634876374644015082
2838139 119 14549015499083838754
3004659 81 18261686942855930308
335352 9 18410858776444437909
3383291 50 18260830427250625082
350125 39 18411991281974441509
3633792 109 12396302556417702502
392239 28 16845287272146022648
397830 11 17202756154704626522
4093350 32 16056609711735248708
4340502 62 17847063281486016326
437815 12 13406794411368209614
504579 68 11674873403394388191
5104073 3 17987243235446037810
5758199 1 14117519835421130414
5937810 71 11025785484302815167
6081469 158 17821725066510637303
9953998 17 17489584592931883038

> <PUBCHEM_SHAPE_MULTIPOLES>
611.52
22.44
2.14
1.45
23.25
0.23
-0.04
-6.55
11.19
-1.85
0.03
1.23
-0.1
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
1262.536

> <PUBCHEM_SHAPE_VOLUME>
349.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$