56487
  -OEChem-05102413383D

 30 31  0     1  0  0  0  0  0999 V2000
    1.3028   -1.1015   -2.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7561    2.6356    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    0.7409   -0.8517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    0.8223   -0.1926 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.7956    0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0597   -0.3120    1.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612   -2.3384    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051    1.1888    1.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0625   -0.2202    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.4319   -0.9885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    1.5927    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -2.9676    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3947    0.5350   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031   -0.4595    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863    1.0307   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2674    0.0807    0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -0.7769    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4838   -0.5684    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960   -2.7187   -0.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -2.6833    1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    1.4825    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663    1.7522    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5638    1.0039   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -2.5877   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9958   -2.8776    1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5477   -4.0445    0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    0.7584   -1.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -1.0413    1.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0023    1.6280   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0429   -0.0734    1.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56487

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.57
11 0.57
13 -0.15
14 -0.15
15 0.16
16 0.16
2 -0.57
23 0.37
27 0.15
28 0.15
29 0.15
3 -0.49
30 0.15
4 -0.62
5 0.2
8 0.06
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 donor
1 4 acceptor
6 3 5 6 8 10 11 rings
6 4 9 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000DCA700000002

> <PUBCHEM_MMFF94_ENERGY>
48.4082

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18409163316249735826
11031198 65 17632026341643016457
12326174 3 18130504132883025566
12423570 1 15666549453319727270
12725867 57 17979901731787772834
13132413 78 17909543961399178432
13134695 92 17904181660122724111
13464514 151 18266464196108436492
14181834 199 17630301087507985370
14648413 74 18188484649601745865
14817 1 10699152340756635650
15490181 7 18337397144137948014
15775835 57 18116145743569323265
16945 1 18339071601826157466
18981168 100 18263648368531534961
19765921 60 18059008500955963217
19786989 88 18272091634021092949
21524375 3 18128808836308511800
21947302 44 18201169835531613300
23175994 123 17977384928112892363
23402539 116 17620188075903709662
23419403 2 16668305379440020810
23557571 272 17530689814378526513
25 1 17916601949718234648
2748010 2 18189352306010183255
305870 269 18336539503825002832
430814 3 18265884938079536640
549884 4 15913053152659799937
5845 1 13191431951748295962
6442390 28 18194981852968541003
7364860 26 18335699377941116107
81228 2 17401482044911433938

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
4.37
2.43
1.49
3.83
0.77
-0.21
-1.85
0.09
-2.51
0.25
-0.19
-0.02
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
654.897

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$