94249463
  -OEChem-12282219523D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.7844    0.0269    0.2076 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1260    0.6816   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8426    1.4516   -0.2974 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1035   -0.8162   -0.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6044   -0.4569   -0.4172 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0698    2.3944    0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788   -2.3144   -0.3203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9802    1.0485    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9203    0.2496   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.3582    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762   -2.4383    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3412    1.8423    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808    1.0183   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028   -2.9167   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914    1.5875   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -0.1517    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6153    1.6478   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -0.6747   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -0.8359   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5889    2.6153    1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0282    3.3488    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -2.8553   -1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3880    1.2460    2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    1.9444    0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6711    0.2324    1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6288    1.0340   -1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2891    0.0439   -2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -0.6584   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747   -0.8167    1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0198   -1.8146    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189   -3.4368    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -2.2620    1.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    1.2330    1.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    2.6889    1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300   -2.4636    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -3.9911    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160   -2.7836   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3734    1.0291   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1742    2.6289   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 22  1  0  0  0  0
  8 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 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
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94249463

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
12 0.14
13 -0.28
15 -0.3
16 0.1
17 0.1
2 -0.19
3 -0.19
38 0.15
39 0.15
4 0.09
5 0.14
6 0.09
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 2 8 9 hydrophobe
5 4 5 7 10 11 rings
7 1 3 4 5 6 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
059E21F700000001

> <PUBCHEM_MMFF94_ENERGY>
50.8104

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.272

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411418384327642583
10980938 120 18198634233127750401
11206711 2 17905047302233262654
11680611 10 17684343419837818904
12382932 28 17185870593463744962
12423570 1 17414440485128950295
12696612 119 17906740202131570297
12716301 132 17977932811473864680
13140716 1 18410009948830150498
14251711 518 17621599411010340743
14761567 1 18268135633954589052
14817 1 17616856487004423311
15490181 7 18266173010062768649
15775835 57 18410862078704699412
16945 1 18116153277062987118
193761 8 18195238043287858074
20388701 513 17259326195088076648
20645476 183 17896892143276299804
20645477 70 18263363595362293021
22112679 90 17845923027476684397
22802520 49 17986412163816980204
2334 1 18265894837921248270
23388829 49 18052240817792259582
23419403 2 12336382844537243392
23552423 10 18194122906500630429
241688 4 16823906937551809570
257057 1 17326310148501465843
2748010 2 17548972716330554413
2897 32 18194681471344975628
353137 74 17831290971230833670
5255222 1 18337668745047843421
528862 383 18334295323104063000
5845 1 16745656911274779318
81228 2 17615693268121269224

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.74
3.21
1.11
1.08
1.68
-0.01
-1.47
-0.44
-0.44
0.49
0.13
-0.15
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.188

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$