66955
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.4261   -0.3312    0.8227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8173   -2.1311   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1593   -0.3633   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    1.2792   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -1.0843   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7274    0.3060    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7509   -0.2494    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7828   -0.3750    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7533   -0.8560    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0859    0.4947    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    0.6176   -1.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.8544   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561   -1.0779    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246    1.9164    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -0.9108   -1.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0050    0.6249   -1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4073    2.1014    0.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9484   -2.1147   -0.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.1552   -1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    0.8678    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -0.0890    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    0.2914    1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014   -1.2502    0.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    0.6459   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1237   -0.3360    1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -1.4737    0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7940   -1.4847    1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855    0.5255    1.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161   -0.0423   -0.0964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    0.1656   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2718    1.3620   -2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5048   -0.1613   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297    2.1091    0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729    1.2210   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4016    2.7950   -0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7300    1.9432   -1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    2.4771    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160    2.4415    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  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
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66955

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
189
236
302
423
17
80
7
136
356
326
331
2
313
337
45
334
101
6
42
463
19
211
452
49
157
23
151
191
22
262
70
153
33
40
195
18
316
252
84
291
103
369
60
378
71
278
25
444
218
31
156
116
509
255
86
10
35
551
30
539
138
14
543
32
192
9
43
265
3
450
185
464
427
57
377
97
415
402
405
122
289
398
504
137
72
144
102
81
174
408
117
244
491

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
2 -0.57
8 0.06
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
3 4 11 12 hydrophobe
5 3 5 7 8 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001058B000000EC

>  <PUBCHEM_MMFF94_ENERGY>
14.5297

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18410853295591342654
11128504 68 14979952601542611984
11132069 177 17895200956753067957
11543360 7 14979954761610526714
12596602 18 16588025749198224936
12670546 177 17418367008608074741
12670546 56 17749100076283838978
13675066 3 17749113279240231546
14123255 352 18408601483214645332
14123255 52 18409448085693410866
14251710 61 9943518618101742188
14251718 22 12319732584044686610
14251764 30 11887376071624365325
14251764 38 18268710507133564360
14252887 29 14418126319356704488
17041 49 16226057703497066190
17834072 32 18341896341977611200
18186145 218 18059308551677012182
18915474 69 11383828277612388808
193927 3 7853585634099415016
19782 4 18334010553971715543
20112054 60 18409173181837054981
20281475 54 8286186262789998235
204376 136 18272091595298062334
20621476 82 18334851697658395644
20645477 56 18410298016681653190
20645477 70 17203343173876496566
20871999 31 14620508983405660833
21499 59 17988645164084401327
23402539 116 18335412482873868743
23402655 69 16486981639379028131
23559900 14 18059583460434918814
328317 168 18272083890015625844
351380 180 18334853896464886052
4259306 186 9151175320489670192
4921388 177 14045742659566155037
53428517 29 17530964683210245506
548570 60 18341892974432970944
59345606 45 16487247785854790519
633830 44 17559692654132813415

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.92
1.81
1.11
8.06
0.3
-0.1
5.68
0.55
0.05
-0.22
-0.72
-0.06
0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.346

>  <PUBCHEM_SHAPE_VOLUME>
174.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
