151115
  -OEChem-08092309053D

 54 59  0     1  0  0  0  0  0999 V2000
    5.1767    3.6899    0.0306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054   -0.7564    0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1303    2.2894    0.7915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810   -3.3338   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5432    1.2809    1.1332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1179   -1.5441    0.0216 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1371    1.2532    0.0532 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4507   -3.0064   -1.3563 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5527   -1.2092    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -1.1774    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -2.5195    0.0185 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2403    0.0295    0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606   -2.2817    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351    0.0571    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6905   -2.3477    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016   -0.1774    0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6528    0.0859    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4734   -1.1815    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2783    0.1838    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4835    1.2367    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    1.1528   -0.0232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5153   -1.1401   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9152    0.6922    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -2.1229   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    1.3229    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059   -1.6744   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7142    1.6261   -1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1692    2.4455    0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5632    2.4978    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026    0.5744    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7948    1.4274    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8519    2.6271   -1.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -3.2741    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2152   -2.8946   -0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2029   -2.9077    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2753   -3.2719    0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -2.1664    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -1.4075   -0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3843   -1.0635    0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7412    1.7622    0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798   -1.9526   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9918   -2.5689    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -2.3123   -1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -3.1491   -1.7707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9588    0.7825   -2.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251    2.1177   -1.8657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    3.3825    0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2160    0.7941   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1348    2.4474   -0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2143    1.1333    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939    1.9744    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8168    2.1638   -1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6922    3.4656   -0.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9384    3.0473   -2.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 21  1  0  0  0  0
  3 51  1  0  0  0  0
  4 24  2  0  0  0  0
  5 30  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  2  0  0  0  0
 12 20  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 28  2  0  0  0  0
 21 27  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 22 26  1  0  0  0  0
 23 40  1  0  0  0  0
 25 29  2  0  0  0  0
 25 31  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 32  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 29  1  0  0  0  0
 28 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
151115

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 -0.14
11 0.41
13 0.44
14 0.34
16 0.08
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.31
21 0.48
22 -0.12
23 -0.15
24 0.62
25 -0.14
26 0.42
28 -0.15
29 0.19
3 -0.68
30 0.66
31 0.14
4 -0.57
40 0.15
43 0.36
44 0.36
47 0.15
5 -0.57
51 0.4
6 -0.47
7 -0.62
8 -0.99
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 3 acceptor
1 3 donor
1 32 hydrophobe
1 4 acceptor
1 5 acceptor
1 7 acceptor
1 8 cation
1 8 donor
5 6 10 13 14 16 rings
6 12 17 20 25 28 29 rings
6 2 19 21 22 26 30 rings
6 6 16 19 22 23 24 rings
6 7 9 10 12 14 20 rings
6 9 11 12 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00024E4B00000001

> <PUBCHEM_MMFF94_ENERGY>
86.9542

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.341

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113622279127588801
10050765 1 18410856594179701026
10411042 1 17906736904652702638
10595046 47 18341330097493857107
10835480 77 18408878512647393485
11497681 19 18270112556848358895
12107183 9 18051413972242463562
12236239 1 18060138743021981251
12403259 415 18260549979255543277
12788726 201 17346045480393036345
13140716 1 18408042905132093938
13785724 45 17980483361061347538
14117953 113 18198901419202097630
14790565 3 18411140195243727507
15064981 113 17131263529017749605
15081414 286 18409733937073218500
15183329 4 18342176643910947601
15196674 1 18410292514480523667
15250474 111 18200299030665157543
15320467 1 18338517567988537625
15400415 2 18339360867968391122
15475509 35 16660637398380448122
16112460 7 18270413697841683385
17844677 252 18410580548146316145
1813 80 16877944936169944774
18608769 82 18265617770187853067
19611394 137 17825400836613354995
20511986 3 18272074024998096834
20715895 44 18338792299823180744
21033648 144 18408595972486625629
21033648 29 17385720254075437053
21133410 127 17897717906321486693
21236236 1 18340485672980521567
21279426 13 18411420575114463190
21315764 268 18334292063572129533
21421861 104 17968363564826123698
21859007 373 17678162807491218197
23559900 14 18271526408062487534
23569914 2 17689099761154030805
249057 3 18340768140126774438
255183 451 17771637750515993614
3004659 81 18408325458894415594
335352 9 18411138018396928622
3411729 13 18408885170521298754
34797466 226 17988654024796839086
350125 39 18411139138444304888
3545911 37 18411420639296366264
3633792 109 18337662020031203397
3680242 22 18262232214824487002
4073 2 18042410291067357642
4093350 32 17418380177795306406
4144715 1 18334304145115024035
460360 51 18265918928345267506
5104073 3 18334579044507159603
513532 50 18201733847027610452
59755656 215 18410013234891465028
9995097 60 18410292531945002050

> <PUBCHEM_SHAPE_MULTIPOLES>
612.85
16.75
3.65
0.86
5.44
0.01
-0.17
-8.18
0.42
-2.1
-0.44
0.84
-0.17
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1396.969

> <PUBCHEM_SHAPE_VOLUME>
321.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
