68911
  -OEChem-05042414453D

 47 50  0     1  0  0  0  0  0999 V2000
   -0.8080    0.4536    1.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635    1.3235   -1.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9186    1.7326   -0.3951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.7616    1.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8979    0.6554   -1.1041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2516   -0.2529    0.4973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2816   -1.3948    0.2180 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1087   -0.8231    0.9869 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7038   -2.5183   -0.6827 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0313    0.7041   -0.7019 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6342   -1.9415    0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    0.3363    1.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6361   -0.8929   -0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6090   -3.0513   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    1.5831    0.0408 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1257    0.4541    0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    1.2661   -0.0194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6759   -3.6899   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -0.1433    1.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980    2.9143   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9755    1.5233   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5153   -1.8473    1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459   -1.2733    1.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4962   -2.1039   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.1588   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411   -2.3846    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -1.5574   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    0.9423    2.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -1.6402   -0.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809   -0.8251   -1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0273   -3.8182   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4248   -3.5370    0.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    0.6982   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    0.3538    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    2.1512    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926   -4.0991    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5694   -3.3861   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2060   -4.4980   -1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -0.6862    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1252    0.7105    1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -0.7999    2.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637    3.7219   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3843    2.8922   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    3.1792    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.0411   -2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    2.4750   -1.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9888    1.6966   -2.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68911

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
10 0.56
15 0.56
17 0.56
2 -0.56
21 0.28
3 -0.56
4 -0.28
5 -0.56
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 5 acceptor
6 3 6 8 10 12 17 rings
6 6 7 8 9 11 14 rings
9 1 2 4 6 7 10 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
00010D2F00000001

> <PUBCHEM_MMFF94_ENERGY>
79.5512

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.614

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18122628515793015275
10863032 1 18055620738163860481
10948715 1 18128235818830332152
10967382 1 17404296300862737707
11370993 70 18126261091715202305
11578080 2 17395246598390492757
11640471 11 17895761832316672940
11680986 33 18123746457262459315
12035759 4 18117279378917786622
12202030 40 16843343429966768278
12423570 1 12471503580878945099
12553582 1 17762618790733297507
13009979 54 18044637923021083282
13140716 1 18122615321816785379
13172582 1 18045208345795106114
14181834 199 17766827343291972727
144361 1 18187940447090777338
14817 1 12427354611194681378
1601671 61 18124329443739755779
16752209 62 18411698820096302183
16945 1 18340200898983436019
1813 80 17459456768415682322
19868273 325 17835241520793831023
20905425 154 18272370901290259479
22112679 90 18122054579234032267
22149856 69 18125726687439406529
2334 1 18339637828781668323
23419403 2 15462346487240584507
23526113 38 17488766556929560652
23557571 272 17768814513465429520
23558518 356 18118401744636165657
2748010 2 16749298472168913197
350125 39 18268998591906194315
6992083 37 18044348618329151642
7364860 26 17767112116919422939
81228 2 17909557498814491594
90525 40 18335139795236520246

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
4.59
3.57
1.47
1.31
2.39
0.21
-1.99
0.12
-2.12
1.07
1.28
-0.48
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.469

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$