47129894
  -OEChem-05132407023D

 33 35  0     0  0  0  0  0  0999 V2000
    5.9477   -2.2665    0.3569 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5254    2.0079   -0.4653 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7592    0.0099    0.3618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0808   -0.4479    0.1859 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4505   -1.8798   -0.6729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    0.9237   -0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434    0.0640   -1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965    0.6842    1.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    0.2828   -0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148    0.8811    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.6995   -0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2127    0.1689    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.3062    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8936    0.9741   -0.2846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9017   -0.9756   -0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180   -1.3201    0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561    1.2746   -0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7761   -1.0279    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1875    0.2533   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    1.9747   -0.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -0.9990   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930    0.3086   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1416    1.3706    2.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3605   -0.3326    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4932    1.3103   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7267   -0.3885   -1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4863    0.6428    2.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3509    1.9358    1.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5330    1.1079   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5475    0.2179    1.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -2.3202    0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    2.2726   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2445    0.4802   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  4 13  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47129894

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
27
13
34
37
24
11
40
36
20
7
6
39
35
25
14
10
12
9
8
41
33
44
16
19
29
32
26
31
42
18
4
2
28
21
3
43
30
22
38
23
5
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.27
11 0.2
12 0.47
13 0.23
14 0.04
15 0.36
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.08
3 -0.81
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.56
6 0.18
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 cation
1 4 acceptor
1 5 acceptor
5 2 4 11 13 14 rings
6 13 14 16 17 18 19 rings
6 3 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02CF252600000001

> <PUBCHEM_MMFF94_ENERGY>
26.5231

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15554439704493565682
10366900 7 16805323279713668937
106641 1 18131061654894467090
10912923 1 18200887222156655985
11089746 13 11963390781987231191
12107183 9 17550962385805466051
12166972 35 18410858780159623808
12236239 1 18273500069672053465
12555020 224 17967535679451097067
12596602 18 18060419114128728915
12616971 3 16486966323779293009
12916748 109 16271932605646633480
13533116 47 18412545431375959832
13668630 136 18410293584238876670
13862211 1 18261672567906488274
14251740 57 17845663538691172958
14251764 18 18272087210727017518
14251764 75 13108956605808758410
14386348 63 17240207633369329265
15048467 5 9079115557498480155
15183329 4 18041268891002981141
15188451 53 17989200439326637011
17834072 33 18413109485014604677
17844677 252 18260553294464367948
17857418 61 18413108381429659623
17870717 6 16225773999611494891
1813 80 18339375054551643844
18222031 100 18260829280899732768
19784866 240 18409732850546102207
200 152 18410856560030426665
20028762 73 18341611482514540894
20526848 3 8286203868399469519
20645477 70 18187364299193608738
20871999 31 15574711361751574405
21065198 48 18343309153783365728
21267235 1 18411141295319825214
21637258 2 18272362097139500087
221357 26 17894345575277344693
2215653 11 17168144537509774731
2297311 6 16343717529211940272
23402539 116 18339360768883787817
23522609 53 18194997134140991541
23536379 177 18408604751953873905
23557571 272 16370721509188880268
23559900 14 16443355311543889637
2838139 119 8646503882004656339
2871803 45 17531248331704282184
29717793 49 17967252000739068149
3004659 81 18040996224471574538
34797466 226 15864367847539763982
351380 3 18342735208681881615
439807 62 18267584801265264623
465052 167 18342178885852383854
5104073 3 17560805476401959985
559249 180 18342174437078505143
5718773 13 18187921717324702978
59682541 35 18340477972373107984
59682541 52 16370991971616411762
59755656 215 16732980903648130858
7495541 125 17561080336612232161

> <PUBCHEM_SHAPE_MULTIPOLES>
381.79
15.01
1.81
1
7.92
0.41
0.14
9.2
-0.73
-1.59
-0.11
0.89
-0.13
-1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.509

> <PUBCHEM_SHAPE_VOLUME>
219

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$