131751663
  -OEChem-09042106393D

 72 72  0     1  0  0  0  0  0999 V2000
    7.8974   -4.4555   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2348   -2.1029    0.0793 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   -0.7304    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4780   -2.1571    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3532   -3.1710    0.2672 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7413   -0.3672   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300   -2.7687   -0.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -1.2960   -0.9155 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5370   -0.6583    2.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1486    0.2247    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458    1.0316   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9227   -1.0221   -1.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.4316   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    2.8157   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6168    3.9100   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440    3.0235   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    2.0234   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697    2.2559   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084    1.2794   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -0.1480   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5234    1.5739   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    0.6322    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    1.0166    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0452    0.1153    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3585    0.4196    0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4532   -0.5406    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8131    1.8553    0.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7561   -0.2156    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8118   -1.2074    0.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1338   -0.9628    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8289    0.3627    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0109   -2.1679    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638   -2.1555   -0.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814   -2.4907    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7942   -3.2536    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125   -3.3668   -0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8831   -3.0472   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6676   -1.2899    2.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543   -0.9827    2.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.3648    2.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3934    0.3137   -0.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9586    1.2298    0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0439   -0.1434    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422    1.7638   -0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872   -1.6823   -2.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228   -0.0102   -2.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9673   -1.2245   -1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1535   -5.0755   -0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369    0.6429   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2285    3.8679   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1466    4.8993   -0.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2674    3.8361    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8943    4.0551   -0.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960    0.9871   -0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5391    3.2945   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8773   -0.3884    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5187   -0.9052   -0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8601   -0.3207   -1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8083    2.6255    0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -0.4313   -0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    2.0828    0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7790   -0.9421    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1610   -1.5888    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3892    2.0784    0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0136    2.5967    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4294    2.0728   -0.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0769    0.8179    0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4649   -2.2397    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4697    0.4865   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1473    1.2154    0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4583    0.4245    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4963   -3.1431    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 48  1  0  0  0  0
  2 32  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  7  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 12  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 13  2  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 50  1  0  0  0  0
 15 51  1  0  0  0  0
 15 52  1  0  0  0  0
 16 17  1  0  0  0  0
 16 53  1  0  0  0  0
 17 18  2  0  0  0  0
 17 54  1  0  0  0  0
 18 19  1  0  0  0  0
 18 55  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 22  1  0  0  0  0
 21 59  1  0  0  0  0
 22 23  2  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  2  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 29 30  2  0  0  0  0
 29 68  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 69  1  0  0  0  0
 31 70  1  0  0  0  0
 31 71  1  0  0  0  0
 32 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751663

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
66
61
2
57
79
141
7
84
140
53
35
127
72
56
143
11
131
12
94
148
122
49
47
16
10
118
105
168
46
4
112
15
48
139
33
21
52
152
22
133
95
28
164
29
30
129
110
40
42
147
25
13
117
85
107
73
114
24
93
101
86
5
20
106
3
126
32
78
54
97
98
116
62
103
44
63
59
37
17
109
8
137
99
75
43
88
153
162
38
134
9
71
19
124
123
100
108
39
64
111
82
26
34
136
83
113
51
119
23
128
138
76
155
151
150
6
145
89
115
60
31
104
45
142
65
135
74
120
70
55
50
163
58
36
125
14
41
158
149
18
69
80
1
166
132
27
159
91
81
68
157
167
92
130
161
77
67
156
165
144
90
87
96
154
102
146
121
160

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.68
11 -0.15
12 0.14
13 -0.15
14 -0.14
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.57
20 0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.14
26 -0.15
27 0.14
28 -0.15
29 -0.15
3 0.14
30 -0.12
31 0.14
32 0.5
44 0.15
48 0.4
49 0.15
5 0.28
53 0.15
54 0.15
55 0.15
59 0.15
6 -0.14
60 0.15
61 0.15
62 0.15
63 0.15
67 0.15
68 0.15
7 0.14
72 0.06
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 20 hydrophobe
1 27 hydrophobe
1 31 hydrophobe
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
8

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
512

> <PUBCHEM_CONFORMER_ID>
07DA5EEF00000042

> <PUBCHEM_MMFF94_ENERGY>
82.004

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10168742 298 16660648462343062403
10580692 12 18411983572001859752
11408170 108 18410013230744145115
11409948 35 18411136935759117125
11578821 258 9367358024632730515
11828532 37 17968672587696567090
12089408 11 18343306998886325561
13947934 56 18341895157284387185
14202775 3 18261396702748131003
14216079 64 18408041806031760180
14537116 161 13623535654157796510
14617042 71 9511460031141951731
15510794 2 18334579075405165305
15840311 113 18041279971486563405
16067689 302 18412263904912811350
16758388 162 18130504215010124673
1754911 235 11386370344106011225
19301679 30 18200031730098394368
2026 5 18337951190756072727
20771845 140 16630529518526616460
21026386 10 17844257217056660222
21026386 39 17458336418540256826
21102433 48 18272367612558620695
21895431 317 18411136905594742883
232437 2 18408886261728042833
3430473 40 18339643335188666098
3525247 94 18412262849136287683
4149490 64 18342177817233578423
444735 82 9871752394719119042
57676310 108 17559408955951466214
57676310 82 17560226060446584120
57828716 72 15791738538696609340
59520647 147 13754935118981622386
59520647 33 17130698564613968767
9937071 3 18409166627980569593

> <PUBCHEM_SHAPE_MULTIPOLES>
646.81
50.1
3.95
0.96
152.48
0.67
0.11
39.84
5.79
-10.15
-0.27
-2.27
0.34
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1299.781

> <PUBCHEM_SHAPE_VOLUME>
378.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$