15743318
 OpenBabel05082101323D

 23 23  0  0  0  0  0  0  0  0999 V2000
    2.1672    0.8397   -0.2411 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5025   -0.3281    0.0585 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1644    1.0127    0.2727 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    0.3345   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5047   -0.3368    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    0.8399   -0.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951   -0.6394    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    0.1907   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -1.0824   -0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9801   -1.0639    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2746    0.2331    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809    0.7121   -1.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9518    1.1915    0.6219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -1.1851   -0.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3960   -0.7065    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    1.2074   -1.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556    1.6897    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9629   -1.4957   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9631   -0.1437    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9335   -1.0140    1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -1.9355   -0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6737   -1.8918   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1778    0.7364    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15743318

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
112
56
45
52
152
98
156
9
157
132
59
131
32
14
144
119
166
133
78
150
19
171
23
97
85
37
29
158
125
43
53
110
64
33
10
151
99
168
96
121
90
62
3
103
108
36
79
154
13
105
11
92
21
57
63
138
81
113
135
160
4
126
142
170
24
94
27
106
87
173
141
22
175
69
73
38
26
41
95
143
66
6
155
15
67
65
111
7
139
42
117
127
18
122
74
82
91
114
116
46
115
167
149
55
68
100
17
172
163
12
148
34
83
30
8
140
129
164
40
84
102
130
51
137
16
165
147
123
76
5
72
93
153
70
107
47
75
86
128
174
54
89
161
162
49
28
124
120
146
61
77
101
71
31
2
109
48
44
104
136
159
169
88
145
20
60
39
134
25
118
58
80
50

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.23
10 -0.15
11 -0.01
2 -0.23
21 0.15
22 0.15
23 0.15
3 -0.28
5 0.23
6 0.41
8 -0.04
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 7 hydrophobe
5 1 2 4 5 6 hydrophobe
5 3 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00F0395600000070

>  <PUBCHEM_MMFF94_ENERGY>
7.2839

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 12540697024578267940
13690532 89 18187364333521503708
14123238 8 18410293623162048964
14251718 22 11097860696253470408
17834072 33 18335704979301085292
20279233 1 16702028586068552941
20671657 1 18119535576942000396
20767249 213 11167941363873437995
20828058 44 18344145899517291334
22485316 2 18411980252213068918
23402539 116 18411132537084819884
23590187 198 18334858307807697122
42 15 18412545414227641516
42788 4 18412825789903662424
57483677 66 18334573513174811626

>  <PUBCHEM_SHAPE_MULTIPOLES>
228.2
12.44
1.11
0.67
13.04
0.03
0.01
2.32
-1.17
-0.45
0.03
-0.02
0
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.296

>  <PUBCHEM_SHAPE_VOLUME>
147.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
