64542685
  -OEChem-04162415573D

 35 37  0     1  0  0  0  0  0999 V2000
    0.8858   -2.5175   -0.1126 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    1.8834   -0.6123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0381    0.2612    0.5292 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    1.2194    0.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.0187   -0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    0.2345   -0.8867 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4763   -0.6021   -0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.9960   -2.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643   -0.6251    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3385   -0.8934   -0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    0.5748    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.9729   -0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    0.7833   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6168    0.5714   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -0.1429    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.5715    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2229   -1.3322    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    1.5692    2.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9841    1.5455   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5337   -0.4171   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    1.9621   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207    1.7213   -2.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    0.2988   -3.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    1.5347   -2.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.2187    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5695    0.1186    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089   -2.6615   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    1.3181   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -2.5026    1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8416   -2.0559    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4735    1.0649    3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0513    2.0310    2.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6163    2.3656    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6812    1.5386   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026    2.3155    0.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
  9 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64542685

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.33
11 0.27
12 -0.11
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
19 0.56
2 -0.36
21 0.36
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.9
5 -0.57
6 0.45
7 0.05
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 7 10 12 rings
5 2 3 13 15 19 rings
6 9 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03D8D7DD00000001

> <PUBCHEM_MMFF94_ENERGY>
31.6172

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18260263045333559066
10608611 8 18261681367872198791
10692045 39 18270944762564872530
10912923 1 17023189378395435194
11089746 13 17917709072233456110
11128504 68 15410895171304868648
11132069 177 18187088342975417647
11543360 7 15554448513307705822
11595378 159 15936413299346378805
12173636 292 18336829702207599439
12403259 118 18187362172578070940
12403259 415 18272096041079486330
12596602 18 16081377396514845329
12633257 1 17240480321127580942
12769317 202 17489015059363297000
12969540 114 17775282768071641181
13914758 101 15430579703040666471
13955234 65 18129385899504063866
14178342 30 18040718099158456979
14251740 57 11891346343339412968
14341114 328 17458063793876743352
14366163 111 16630808794100041992
15142526 21 15940376154703336340
15196674 1 18260839155135132191
15342816 4 10879999038789239254
15375358 24 18334862705732850023
15536298 74 18335428906860651983
1813 80 13984938460260651722
18186145 218 17917446344868321638
18222031 100 10953459643480544360
193927 3 11097851865663468794
20645477 56 18261118452473506095
20645477 70 18058457503897059663
21033648 29 18342733070552975048
212916 134 18334287686768372578
21452121 103 18341605980718690666
21475661 188 17988066924633008128
21618674 25 18413103948585677339
21859007 373 16808117010227048349
23016692 55 9727636137048609569
23503953 91 17894346691963124734
23557571 272 18266481921485940167
23559900 14 18262244300598687358
2838139 119 16128372727379000712
2916195 48 17988352775848765448
312425 83 15984835787207718400
341906 21 18335139821312539024
345986 75 15648152154656301464
34797466 226 16917351446195336013
3545911 37 18335994085738348727
474 4 17822024106816814126
495365 180 18272930488626873766
5104073 3 18263088734434895427
543368 44 15123221195228678937
573450 72 17676202511101789579
633830 44 16486713397202220519
7808743 9 18121225548210513764
90316 7 16877937239403999045
960060 61 13183022917036959700
9709674 26 18261407602520624367

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
11.15
2.15
1.48
1.16
0.74
0.18
-6.94
2.9
-0.18
0.17
-2.71
-0.75
1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
791.998

> <PUBCHEM_SHAPE_VOLUME>
214

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$