244745
  -OEChem-05241320093D

 35 37  0     0  0  0  0  0  0999 V2000
   -5.3632    1.0822    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7080    3.7455    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0776   -0.2654   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655    0.0918    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    0.7305   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -1.6663    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    0.2522    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0111    0.2512   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    0.4305   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5390    2.1169   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -2.2937   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7982   -2.2930    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655    0.5873    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651    0.5866   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423    0.7547   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3138    1.4118   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4246    3.1217   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632   -3.6082   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648   -3.6076    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8849    2.8363    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -4.2651    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4945    0.1248    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939    0.1231   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -0.5826   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072    2.3984   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183   -1.7920   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -1.7909    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8875    0.7171    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808    0.7143   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768    1.2005   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    4.1584   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4444   -4.1202   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4471   -4.1192    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8605   -5.2886    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691    1.1578   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 35  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  2  0  0  0  0
  8 23  1  0  0  0  0
  9 16  2  0  0  0  0
  9 24  1  0  0  0  0
 10 17  2  0  0  0  0
 10 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 19  2  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
244745

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 -0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 0.54
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.06
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.45
4 0.03
6 0.03
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
6 4 7 8 13 14 15 rings
6 5 9 10 16 17 20 rings
6 6 11 12 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0003BC0900000001

> <PUBCHEM_MMFF94_ENERGY>
78.8323

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17834395614353631215
10670039 82 16316968945661790916
1100329 8 18409724067586460410
11578080 2 16809543033858880238
12363563 72 17832704569928615851
12532896 13 18194401315018053612
12553582 1 17762631585767803107
12592029 89 18410006646036904633
12643181 29 18267597982725507924
12707595 3 17975136444441402899
12730499 353 18335428971891556465
12788726 201 17546992487657879818
13009979 54 17344071762806229883
13134695 92 18048029675526314047
13140716 1 18337669814563116184
13681431 1 18123745361781781818
13955234 65 18337958896338352003
14790565 3 18410586063391661740
15309172 13 18336827618642292089
15906896 17 17834676372054621982
17138139 8 17339528877181646863
1813 80 17696756562581719375
20101258 96 17547582474430474922
20361792 2 17908419152514749367
20905425 154 17765153865810842286
21304303 282 17332756988886205340
21344244 78 18056462964609002697
21524375 3 18265610068614703964
21731228 192 18193002731663705297
2255824 54 18341895160328569102
22907989 373 17256248670610975756
23419403 2 16020368704809252530
23558518 356 17977380861042419062
23559900 14 18265894662455252403
2748010 2 18192450755578402958
283562 15 16967161796982632848
298252 57 17131277977065771092
3060560 45 18411417323687180508
3091708 16 9115003621139225520
31174 14 18263083211001372535
3187 122 17396387570033532698
3729539 64 18192458332554984702
3886686 26 17621560189860144440
394222 165 18343300362196054163
474 4 18413672426267549089
6138700 20 18339931399135585430
621550 34 18260548935710625485
633830 44 18201167627792212741
7364860 26 18339643330560856479
77188 2 17905889175900144270
81228 2 17328013785865291938
8272917 22 18411984624769617429
90316 7 17332249697635473419
9841814 1 18045783386424623627

> <PUBCHEM_SHAPE_MULTIPOLES>
420.43
6.24
5.23
1.18
9.13
1.19
0
-3.15
0
-8.28
0
0.4
0.76
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
932.057

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$