62592
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -0.6557    0.6409   -0.4111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8512    1.2882   -0.6999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.2817    1.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5968    1.1938    1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9995   -0.8986   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.0414    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5209   -0.7839    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    1.9870   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -1.3455   -1.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091   -1.0460   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -1.6617    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834    0.4264   -0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -1.5604    1.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -0.5203    1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264   -0.8072    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500    1.5469    2.2192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    1.3317    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520   -0.4637   -1.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7330   -1.9623   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7698    1.7263   -0.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    3.0823    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8314    0.2606    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -1.3169    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8412    2.3598    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5220    2.6112   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9577   -2.4032   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2910   -1.2596   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8976   -0.8010   -2.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6031   -1.1473   -1.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -1.5818   -0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387   -2.7150   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -1.1572    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282   -2.0408    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6680   -2.0659    1.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -0.5203    1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  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
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62592

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
59
464
2
69
33
158
292
65
556
4
300
56
185
400
12
678
44
224
682
342
594
528
548
79
72
108
85
31
618
691
8
169
519
47
41
563
681
110
52
624
705
103
219
34
9
26
105
5
651
381
84
99
125
643
365
225
588
432
18
279
440
194
507
22
15
221
616
428
121
146
36
205
101
301
466
162
97
283
280
100
493
245
191
82
565
331
53
210
159

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
2 -0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <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>
0000F480000001D0

>  <PUBCHEM_MMFF94_ENERGY>
10.0951

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12892183 10 12247382476763826014
13296908 3 18411127061022538236
14251764 30 18121252915072788874
14252887 29 17900827359885087467
15276787 5 15698008417873111978
15527383 91 18202293523276948458
17990270 104 18264755722399951449
19766037 51 18187655755210228171
20645476 183 17679019301189579197
20645477 70 18194383714395224607
20711983 138 18129934590059813921
20711985 344 18192978344876581501
20871998 22 18339356469536920553
20871999 31 18187078412958314517
21061003 4 18131358492019837150
21079973 296 18341041944328343506
232386 152 17752453569594891802
23382010 3 16878236345790969764
23402539 116 18113617842669023390
23419403 2 15724227496819356120
23557571 272 18127396858011353744
2748010 2 18266439044547667173
4416823 128 18410012173586104327
528716 315 18187089420864704198
81228 2 18054499206402879536
8809292 202 18336259046512961122

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.37
2.27
1.29
2.31
0.74
0.31
-4.31
-1.24
-0.11
-0.02
-0.08
-0.26
1.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.555

>  <PUBCHEM_SHAPE_VOLUME>
161.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
