108940
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    2.6974   -0.3791   -0.4483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2502    1.3327   -1.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -0.2670    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7015   -1.3272   -0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    0.8442    1.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856   -0.7611   -0.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4428    1.5750    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0245    0.7061   -0.8611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.9093    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -1.9742    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7768   -1.3945   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848    0.8857   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9398    1.6685    0.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3373    0.1723   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8334   -2.1262    0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -1.8081   -1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071    1.5726    1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    0.4133    2.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7365   -0.8649    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -1.3541   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754    2.4585   -0.1965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2517    1.9512    0.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.1607    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -1.3943    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.8086   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    1.0697   -1.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -2.3695    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -2.8208    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -2.1812   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0547   -1.0534   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    2.0419    0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    1.0458    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    2.5113    1.0077 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  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  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108940

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.66
13 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001A98C0000009B

>  <PUBCHEM_MMFF94_ENERGY>
28.616

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18272091633847013095
12932764 1 17969227746120227507
13571099 52 18114735014405625060
14251711 518 18045221531445067881
15276787 5 15285901590179975096
15775835 57 18189061914607272949
16945 1 18338808792487203994
18186145 218 18334858269142273255
20645476 183 18268422439608563583
20653085 51 18263932042557283713
20671657 53 17487918730237546486
21028194 46 18261958556281442456
21524375 3 18338514274206368800
21947302 44 18333171678218613510
230 275 18113902662723488192
23402539 116 18123173860701416006
23419403 2 14831329630462403850
23552423 10 18339918200178845147
23557571 272 18058171815625658551
2748010 2 18264224636977632686
305870 269 18186793682428197746
353137 74 18412261778761087739
5084963 1 18335431204583395278
549884 4 18189908521280492958
63268167 104 18190186689169315346
7364860 26 18342452587159964378
7832392 63 18126010351471928441

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.97
2.03
1.1
0.68
0.08
0.11
-1.45
-0.95
-0.65
0.11
-0.03
-0.05
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
497.065

>  <PUBCHEM_SHAPE_VOLUME>
152.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
