109507
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.0477    0.0495   -0.2265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8007    2.0162    0.7189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -0.1510    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9068    0.7367    0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    0.4789   -0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    1.1211   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8447   -1.5290   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6623   -0.3862    1.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002   -0.3498   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9101    2.0377   -0.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0324    1.3947   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690   -0.6777    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -2.1238    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183   -2.6174   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    0.2271    1.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    1.6636    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    0.6651   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5819    1.4589   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468    1.6646   -1.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0416    0.2257   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591   -1.9575    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -2.2527   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -1.4596   -1.3058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0074    0.5490    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.7785    2.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4815   -1.1101    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0507   -0.5419    0.4013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -1.3039   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3407    0.1984   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    2.9563   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    2.3110   -1.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0544   -0.3090    0.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9447   -0.5513    1.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6613   -2.8056    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -3.6833   -0.9152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2723   -2.0074   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109507

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
11 0.66
12 0.42
13 -0.29
14 -0.3
2 -0.57
34 0.15
35 0.15
36 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 14 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 3 7 8 hydrophobe
5 3 4 5 6 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001ABC30000001C

>  <PUBCHEM_MMFF94_ENERGY>
22.7719

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.511

>  <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410579482847253398
11132069 177 18410568513721883696
12500047 106 18269835324312645697
12553582 1 18263076764044679035
12932764 1 17822289029348619092
14251745 187 18413111679896354498
15279307 12 18262522472470727618
15375462 189 18041001777558248857
15415430 112 18335145288578904180
15669948 3 18260542286373107928
17834074 16 18343026545367812206
18186145 218 12324238313559455096
20291156 8 18191868040249172235
20442098 301 18411417327755151275
20645477 70 17613709745520356623
20724930 33 18338515352026843343
20871998 184 18409736127722271501
20871999 31 18040990752709444613
21634736 98 18189058770939041220
232386 152 18337680831233299951
23402539 116 17458345226346821212
23598291 2 17822875133280823301
23598294 1 18408599236635318651
449060 23 18337391646579464943
603831 33 17603860092376682768
75552 356 18411702084329508253

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.86
2.5
1.11
3.72
0.44
-0.34
2.04
-0.12
-2.83
0.46
0.6
0.02
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
517.76

>  <PUBCHEM_SHAPE_VOLUME>
172.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
