193417
  -OEChem-10042218293D

 41 41  0     1  0  0  0  0  0999 V2000
    1.1167   -0.7990   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759    0.5691    0.5927 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0098    1.8909    0.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2582    2.7355    0.6974 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -0.8564    1.1369 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -2.9606   -1.8723 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6751    0.0496   -1.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9260   -2.1488    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    2.7544   -1.7202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610   -1.1744    2.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    1.2647    0.1085 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6743    1.3700    0.7116 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4653   -0.1956   -0.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3735   -0.9027   -0.9321 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6712    0.5483   -0.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5639   -0.1768   -0.1008 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6646   -2.3861   -1.1269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    0.7670   -0.5130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0114   -1.3655    0.7613 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2030    1.9448   -1.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918   -0.9282    2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1112    1.8155   -0.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    1.0545    1.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -0.2526   -0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5270    1.0029   -1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.4332   -1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -0.6064   -1.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202   -2.9222   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002   -2.5388   -1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178    1.1687    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1523   -1.9863    1.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0258    1.3837    1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.7686    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7318   -0.9506    1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4990    2.5681   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7294    1.5951   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7820   -2.8076   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -0.3647    2.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364   -0.2938   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1085   -2.9564    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9671    3.4893   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 37  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193417

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.57
11 0.28
12 0.28
13 0.28
14 0.28
15 0.56
16 0.28
17 0.28
18 0.28
19 0.34
2 -0.56
20 0.28
21 0.45
3 -0.68
32 0.4
33 0.4
34 0.4
37 0.4
38 0.06
39 0.4
4 -0.68
40 0.4
41 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0002F38900000001

> <PUBCHEM_MMFF94_ENERGY>
51.5262

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.465

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18125437515131610632
12553582 1 17699306377560256318
12714826 92 18115046129025602491
13296908 3 18261116283140611786
14178342 30 17846505858607320426
15219456 202 18410293644077891688
15309172 13 17987520484269601722
15375358 24 18340474591468921820
15635459 17 18341613685399467694
16752209 62 16443342139522674035
16945 1 18131357401451266426
1813 80 17824849938338302011
18186145 218 18047748204934280501
19049666 15 18262802852320454859
20600515 1 17677044634415176692
20645477 70 18271800203420888694
22802520 49 18335141981607281325
23526113 38 18338514110528275579
23557571 272 18040724666215673933
23559900 14 18196078964046902938
238 59 18126255722984860157
2748010 2 18411705348546805788
495365 180 17915432009380379624
6049 1 18336563628413730822
621550 34 18338245984388925275
633830 44 17060071405523724104
7615 1 16271642278473508099
77492 1 16415481536433292356
81228 2 17894350008174113301
9709674 26 18338510850611077447
9925002 15 17113255001786284468

> <PUBCHEM_SHAPE_MULTIPOLES>
373.48
7.32
2.91
1.75
0.3
0.17
-0.23
-0.06
-0.8
-0.22
0.97
1.35
-0.41
3.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
748.002

> <PUBCHEM_SHAPE_VOLUME>
215.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$