91723653
  -OEChem-12061804013D

 39 39  0     1  0  0  0  0  0999 V2000
    1.2806   -0.1418   -0.3044 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7897    0.0220   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -1.5327   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -1.8536   -1.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759    0.9688   -1.1977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0978    1.3807    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.1064    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3437   -1.7878    0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2148    1.8378   -0.9385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8188    0.2143   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -0.8945    0.4371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    1.6140    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0213    1.8959    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0184   -2.8399    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4934    2.2233    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.0888    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.0243   -1.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -2.3269   -0.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665   -1.6334   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -2.8699   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266   -1.2083   -1.8615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526    1.0447   -2.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004   -2.0520    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3536   -0.8782    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -1.2583    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7795    2.2182   -0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6332    1.4823    1.5082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790    1.4933    0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    2.5417   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    0.1240   -1.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092    0.1157   -0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -0.9576    1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268    2.3641   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    1.7446    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -3.8386    0.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.8179    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -2.6937    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    2.2760    2.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    2.4654    1.5741 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  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 22  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 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>
91723653

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
8
4
7
9
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 0.14
11 -0.29
12 0.14
13 -0.14
14 0.14
15 -0.3
22 0.15
29 0.15
32 0.15
38 0.15
39 0.15
4 0.14
5 -0.29
8 -0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
3 2 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0577978500000001

> <PUBCHEM_MMFF94_ENERGY>
29.4283

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18201715163065693601
11086676 242 17903941167845056859
11321824 6 18055915634871517647
12011746 2 18200870798270326532
12382932 28 18341337789526940331
13132413 78 17908144630926541204
14251711 518 17117773981438217047
14817 1 18122872517058249296
15076042 46 18341611490918826268
15775835 57 18044661897227472152
15881359 60 18120406257038179489
16945 1 18116442616129994301
19930374 2 17898282810241108517
20511035 2 17979639257973070887
20645476 183 17750537167956449183
22344851 341 17907016179777177339
23402539 116 18340474617455347943
23419403 2 17764261345293481045
2748010 2 18193856863599753983
75552 356 18408604785696199908
81228 2 18410302410148243274
8809292 202 18410579457272206082

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.33
3.05
1.24
2.44
0.59
-0.07
-0.19
-0.8
-1.11
-0.74
0.02
0.02
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.962

> <PUBCHEM_SHAPE_VOLUME>
179.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$