10105
  -OEChem-04192423283D

 33 33  0     1  0  0  0  0  0999 V2000
    0.6284   -0.1414    0.5996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4056    0.4479   -1.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -0.4098    1.0691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6287   -0.0235   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2954   -1.3915   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4982    0.9789    0.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6149   -0.0211   -0.4291 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9517    0.8927   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -2.3854   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094   -1.9120    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8166    2.3454    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8734    1.0973    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9094    0.5226    0.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -1.3378   -0.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242    0.6743    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -1.0121   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0036    1.9481   -1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    0.7853   -2.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4807   -2.6598   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -3.3168   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151   -2.0189   -1.8972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -1.9052    1.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9629   -2.9484    1.1916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4066   -1.3439    1.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    2.8359   -0.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3868    3.0112    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    2.2910    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8043    1.3166   -1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.9143    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    0.1956    0.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    1.4684    0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6521    0.6773   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605   -0.5470    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10105

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
13 0.28
2 -0.56
3 -0.68
33 0.4
4 0.56
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000277900000001

> <PUBCHEM_MMFF94_ENERGY>
37.5505

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.564

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17967808336680223707
12138202 97 18272933829652124117
12423570 1 11076544099095236361
13024252 1 13695862584829848156
13898156 1 18044399307185064940
15076042 46 18410302397400524010
15490181 8 18121805862173088317
15852999 172 18337397019926385043
16945 1 18041008318856789509
20871998 184 18341904038047185783
21040471 1 18195268653445891277
23211744 41 17630331839452953117
23402539 116 18059841857919059501
23419403 2 17473778138303759461
23598294 1 18268163113371587712
25610 171 18130801074063427560
2748010 2 18199494123955417047
305870 269 17908989811628232544
369184 2 18343012315945650152
5084963 1 17630336237499418668
53812654 72 17313667169225824179
7364860 26 17408245763841168297

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
3.62
2.27
1.26
2.6
0.47
0.15
-0.46
-1.12
-1.44
-0.16
0.2
0.13
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.692

> <PUBCHEM_SHAPE_VOLUME>
150.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$