10712
  -OEChem-06042102343D

 45 46  0     1  0  0  0  0  0999 V2000
   -0.1014    0.8340    0.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.7755   -0.0428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3893    0.7192   -0.7935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9150   -1.9196    1.1511 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0271    2.6980    0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6430    1.3725    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   -0.7262   -0.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -2.0982    1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2227   -0.7021   -0.5444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6752    3.2826   -1.4833 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650   -2.9979   -1.6567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    0.2345    0.1502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8308   -0.8272    1.0581 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1125    0.6229    0.0953 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2346    1.3159   -0.2004 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2455    1.2874    0.8771 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    0.9810    0.2522 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7632   -0.5137   -0.0278 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1623   -1.3259    0.4962 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5451   -1.0560   -0.7793 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0690   -0.1612    0.0983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6733    2.3233   -1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -2.5678   -0.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9039   -0.2567   -0.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9558   -0.4438    2.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105    1.0834   -0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471    1.8655    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.9702    1.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    1.5698   -0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -1.0493    0.9194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -0.5950   -1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9790   -1.9910   -0.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4248    0.3960    0.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    1.8420   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    2.8504   -0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6528   -3.0896   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5015   -2.8585   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8293   -2.3165    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    2.9988   -0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4924    1.1528    0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170   -0.2605   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6800   -2.3938    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442   -1.4467   -1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4457    2.8068   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -2.7099   -1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 19  1  0  0  0  0
  8 42  1  0  0  0  0
  9 21  1  0  0  0  0
  9 43  1  0  0  0  0
 10 22  1  0  0  0  0
 10 44  1  0  0  0  0
 11 23  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 19  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 22  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  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 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10712

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.68
11 -0.68
12 0.28
13 0.28
14 0.56
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
21 0.56
22 0.28
23 0.28
3 -0.56
38 0.4
39 0.4
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.4
45 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
21
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
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 2 14 16 17 18 20 rings
6 3 12 13 15 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000029D800000001

> <PUBCHEM_MMFF94_ENERGY>
63.8763

> <PUBCHEM_FEATURE_SELFOVERLAP>
106.717

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18409736161739202990
10498660 4 17895184459915975125
1100329 8 13292254385045638555
12236239 1 15985108530610277259
12403259 226 18409448124010207656
12553582 1 17335920988594203294
12596602 18 15985100864236383971
13402501 40 18410292527359884426
14251757 17 18266740177626329137
14386348 63 18409171030121795283
15219456 202 18413108385307713848
15375358 24 18410293644109709250
15635459 17 18341899558559923782
15961568 22 17823137994328761356
17357779 13 18335695070489773661
18186145 218 18265333897928080008
19049666 15 18266178340027252272
19141452 34 18342181124379872163
19433438 38 18338797814867157142
200 152 17704071802471984979
20600515 1 17242163780746171389
20645477 70 17846498102328218564
20693207 138 18268724813373644150
21285901 2 18407757036988823991
221357 26 18340202999301643125
221490 88 18341620270006358006
22182313 1 18343014489668840608
22802520 49 18409732841961481249
23402539 116 18115575084455177251
23526113 38 18268712714424585530
23557571 272 18260269616285193173
23559900 14 18335421274745815428
238 59 18125974174935709183
2748010 2 18343586252974060256
33824 294 18273215317930850882
5104073 3 18341613694200204784
58051976 378 18333444352580435853
59755656 215 18335696109766227605
621550 34 18341047505646359885
6913067 236 18269257114334783083
7399639 24 18341038718154068728
81228 2 18113909247278085889
9709674 26 18410294674980948935

> <PUBCHEM_SHAPE_MULTIPOLES>
408.77
9.05
3.04
1.29
0.16
0.32
0.11
-1.1
0.2
0.1
0.91
0.14
-0.1
2.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.426

> <PUBCHEM_SHAPE_VOLUME>
230.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
