8144
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.6731   -1.6791   -0.2874 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3082    1.5667   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331    0.5521   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    1.1995    0.8891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    0.3295    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -0.1434    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415   -0.7435   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094   -0.0845   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9551   -0.9973    0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0654    1.7211   -1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    2.5392   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    0.9208   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504   -0.4009   -1.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    1.1741    1.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6516    1.9859    1.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081    1.2714    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4798    0.0019    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740   -0.9563    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.3601    1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801   -0.4334   -1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -1.6805   -0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    0.1181   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332    0.6907    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5343   -0.0863    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5506   -1.3442    1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6382   -1.7645    0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6250   -2.4022   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8144

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
44
84
167
145
26
48
149
18
62
5
10
153
101
170
123
13
8
125
35
77
42
162
29
160
6
61
87
94
105
74
136
11
38
3
172
113
7
144
155
96
34
75
129
19
32
110
16
107
166
119
131
148
130
14
73
28
72
54
36
140
111
171
30
134
33
37
91
95
85
43
22
114
93
109
60
106
90
141
53
92
71
17
142
67
82
116
68
15
124
89
128
146
69
46
83
59
2
97
78
104
79
98
56
122
50
63
151
52
88
168
41
27
165
169
39
115
135
20
161
49
156
57
157
164
24
147
4
127
132
150
40
143
152
51
9
137
31
99
81
86
103
66
154
12
76
138
47
23
133
55
126
25
80
102
112
64
139
100
159
163
120
118
21
117
121
70
158
108
58
65

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
27 0.18
8 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 9 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00001FD00000002C

>  <PUBCHEM_MMFF94_ENERGY>
1.7401

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.237

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18412828014248796587
122479 349 9799391331372240214
12897270 3 15791731884378366908
12932764 1 17703223043999349285
14251710 61 18261680380225237323
14252887 29 18336826497602664960
14390081 3 9943537331569565527
15775835 57 9151168744789147134
177051 138 18340767169379347099
19766037 51 18040444303825461779
20231682 184 11169912792506497410
20281407 28 18412260606176889566
20645477 70 18189886690515933767
20653085 51 10881690065849840640
20711983 138 18200585900162203689
20711985 344 17970893475881783261
20724930 31 18409729564991254626
20871998 22 18410006645915792992
20871999 31 17821727191580289589
21061003 4 17130974383566369050
21293036 1 16009030613585533345
22485316 2 18412539903520876118
230 275 11671515537579268481
449060 23 18333729130608660147
528716 315 15936415524339826019
548570 60 9079111142166916694
94968 8 18187364363001121795

>  <PUBCHEM_SHAPE_MULTIPOLES>
189.07
6.66
1.63
0.97
1.46
0.03
0.03
4.97
0.27
-0.65
-0.05
0.01
-0.11
0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.345

>  <PUBCHEM_SHAPE_VOLUME>
126.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
