96325
 OpenBabel05082101313D

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.3235   -0.9441   -0.7222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069   -2.8165    0.6199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3343   -0.3352    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9521    0.8437   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    0.1075    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.9931   -0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.2600    1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    2.4314    0.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994   -2.0313   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7157   -2.1065   -0.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5205   -0.8689   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2440   -0.7972    0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    0.1801   -1.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9889    0.3483    1.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702    1.3258   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020    1.4098    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.0760    0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    0.5150   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    1.2078   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5146    0.4453    2.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -0.7052    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    1.6869   -1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688    2.8430   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    1.6013    2.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    0.9349    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1399    2.8788    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6048    3.2091    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998   -2.9845   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803   -2.3009   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2374   -1.6171    1.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9601    0.1246   -2.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5574    0.4146    1.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2789    2.1530   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    2.3025    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
96325

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.2
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
3 0.28
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 11 12 13 14 15 16 rings
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
000178450000001D

>  <PUBCHEM_MMFF94_ENERGY>
34.3754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17551798014790281102
10980938 120 18200036131858935627
11086676 242 17695912124555162930
12633257 1 18260841354031528209
12696612 119 18409448046716652887
12808571 1 18339934816969099575
128993 33 18338240491078657537
13132413 78 18340473513906812826
13693222 7 18201429302979698785
14251711 518 18131063792896552023
14386348 128 18339652263987531965
14713325 29 17396723333444311084
15775835 57 18339650052068643197
15881359 60 16685141964372000785
16945 1 18335136449467585231
18219364 16 18408038498706326485
18981168 100 18128246977155503521
21130352 189 17977375036766130443
21524375 3 18340490083326671054
21947302 44 18265328400717860347
22802520 49 17549557644090311908
23175994 123 17759809139081646519
23419403 2 16675077374576711514
238 59 18266433478707830621
25 1 18271257074636082156
2748010 2 18268140044917871137
2897 32 18054792775732922424
31174 14 18263093132460209403
430814 3 18338805618527347627
549884 4 17775286088060495577
81228 2 17474945909920844362

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.45
2.7
1.3
0.99
0.86
0.1
-1.82
0.09
-0.74
-0.05
0.1
-0.23
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
659.623

>  <PUBCHEM_SHAPE_VOLUME>
178.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
