62901
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.0545   -0.3153    0.7877 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5245    1.2426   -0.2556 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212   -0.5645   -1.4860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9551   -1.8046    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503   -0.8494    0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -1.0948    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3107    0.0117   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3045   -0.1102    1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4726    0.9952   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6317    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782    1.9097    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430   -0.3340   -0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -0.0466   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -0.8804    0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3259   -0.0363    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.2451   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -2.3790    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -2.5300   -0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0597   -0.2414    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0597   -1.4491    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.5936   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -1.8662   -0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4847   -0.6292   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.5905   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -0.6620    2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0935    0.6392    1.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5393    1.6020   -1.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4207    0.4546   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    1.2918    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0749    1.2553   -0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755    2.3485    0.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4516    1.3895    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0012    2.7315    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -1.9561    0.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485   -0.3257    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3395    2.2158   -0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62901

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
172
48
134
26
150
15
14
122
101
3
85
53
164
173
158
19
156
28
160
146
121
4
2
55
129
62
100
27
87
141
92
89
111
31
96
43
7
117
67
50
77
25
136
12
65
181
155
81
44
5
45
9
161
139
145
6
73
149
135
17
78
33
99
116
59
47
105
22
42
106
109
130
113
124
61
107
74
175
182
97
137
167
140
170
177
10
147
185
91
13
37
52
153
29
131
166
110
69
163
154
63
95
132
34
86
36
11
151
76
119
115
93
142
57
35
118
126
38
180
46
80
168
143
49
112
40
159
128
79
104
179
8
54
162
98
58
186
64
71
183
88
72
75
103
32
108
157
18
174
125
23
60
30
41
176
114
56
51
70
39
127
90
82
184
16
144
152
21
171
123
120
148
178
66
68
20
24
169
165
138
102
133
83
94

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.28
12 0.81
13 0.05
14 -0.15
15 -0.15
16 -0.01
2 -0.28
3 -0.57
34 0.15
35 0.15
36 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe
5 2 13 14 15 16 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>
0000F5B5000000AC

>  <PUBCHEM_MMFF94_ENERGY>
27.2234

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.547

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 15791731884599841449
10366900 7 15554450708068162210
117890 112 18410572885782495036
11858739 19 18130791118867435486
12596602 18 12396302551526707741
12815109 37 17275385408630922603
14123238 8 11455892472825140010
14251718 22 11743838070996217106
15183329 4 18336261254252764787
15375358 24 18131637785327267335
17834072 14 18272094898106521765
17834072 33 11527943473898455714
17959699 21 18408604785622788737
18222031 100 14692569922822283258
18785283 64 12902131819476329438
200 152 15410895150294249403
20281389 69 17894344467402512013
20621476 66 18271812259969608409
20645477 56 17967531259966340999
20645477 70 18131078108218443326
20871999 31 18341324600289419007
21054139 6 14261342557409146436
23402539 116 18410288125150275021
23402655 69 18409167731586788426
23536379 177 18260264148633485171
23557571 272 18337396040847888883
23559900 14 18411700985245395346
29717793 49 17917999352293946428
300161 21 18412539933844188138
32948 21 18412823581684051441
441001 317 18409448090104221297
5283173 99 18342455907254340425
542803 24 17022904570729883230
57003041 33 17346601871820307678

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
13.8
1.53
1.01
1.44
0.17
0.07
4.81
1.53
1.47
-0.11
0.46
0
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.728

>  <PUBCHEM_SHAPE_VOLUME>
186.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
