61031
 OpenBabel05082101303D

 37 36  0  0  1  0  0  0  0  0999 V2000
    4.0781    2.0150    0.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -1.9385   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823   -1.2311    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530   -1.7194   -0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5623   -1.5396   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689   -0.2447   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4484   -0.8134    0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -0.0492   -0.3213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2940    0.7047    0.8749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522    1.2462   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314   -0.6099    1.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    1.4223   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5252    2.7575   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -1.6190   -1.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3424   -3.0176   -0.7344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -1.5096    1.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.1565    0.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -2.1521    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134   -2.2870   -1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8513   -1.3073   -1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -2.6188    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    0.3440    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5286    0.1657   -1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1921   -1.1296    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4946   -1.0932    0.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685   -0.5382   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9689    1.1642    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2893    1.0287    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9967    0.8143   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782    0.9546   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -1.7032    1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -0.2298    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6584   -0.3427    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458    1.9447   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928    3.0882   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    3.0791   -0.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1897    3.2587    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61031

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
20
500
110
464
282
137
277
196
275
9
164
256
23
142
208
30
332
520
374
86
489
15
4
179
6
268
80
2
77
149
234
14
372
72
205
452
107
257
296
62
176
161
97
71
52
348
32
453
59
393
65
461
47
498
56
188
1
456
44
102
45
199
37
154
513
3
290
356
426
58
491
224
274
443
36
150
447
99
34
195
10
429
133
473
477
304
307
207
445
339
134
403
98
170
258
434
427

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
12 0.45
34 0.06
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000EE670000006E

>  <PUBCHEM_MMFF94_ENERGY>
7.6609

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 12607398910146228658
11715629 250 18340778095407026127
12006461 19 9007049163109434167
122479 349 18336827498588507575
12596602 18 16588588745900226008
12892183 10 17967535709114869826
14123255 352 18410853265505544076
14123255 52 18412825811004179942
14251710 61 9295279552140688533
14251764 38 18267017254815562993
14252887 29 13912323491136651018
14957384 54 18335969896672292320
15239191 94 10809349944409932931
17834072 32 18410857633714410157
18186145 218 17988657263075858870
19782 4 18271516516330305067
20281475 54 9079116673963357823
20621476 13 18196087742295528213
20621476 82 18260824882753475709
20645477 56 18335994060612025515
20767249 462 18341894073670103598
20871999 31 12391506465217238363
21652331 79 18338239374597748017
21713013 43 11815897838303375969
22485316 2 8070037635841754182
22749437 52 18339927008866703233
23503958 25 18263385632290784861
27216 239 18334862718923492731
548570 60 18202001014550353113
8050 44 18339930312028369591

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
9.26
2.67
1.03
1.69
1.2
0.13
5.73
1.55
-1.17
-0.48
-0.05
-0.06
0.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.88

>  <PUBCHEM_SHAPE_VOLUME>
167.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
