139597561
  -OEChem-09162605573D

 34 34  0     0  0  0  0  0  0999 V2000
    1.6778   -1.8143    0.3368 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3475    2.2028    0.3554 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6863   -1.0166    1.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831   -3.0372    0.9496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0222    1.5660   -0.8173 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    3.5629    0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4334   -1.9465    1.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.7914    1.6956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    2.4574    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541   -0.7551   -0.4038 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573    1.0310   -0.7756 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969   -0.7959   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4571    0.4933   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -2.2267   -1.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -1.2971    0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.5092   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621    1.2812   -0.7886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    0.7800   -0.5491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -3.1168   -1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288   -1.0511    0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4937    2.4005    0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5409   -2.7350   -1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.3034   -1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113   -2.3071    0.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5482    2.2829   -1.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.3002   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3519   -2.6230   -0.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112   -4.0521   -0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -3.3656   -2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3841    2.9283   -0.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7328    3.1398    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    1.8052    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    4.3195    0.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308   -2.3064    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7 20  1  0  0  0  0
  7 34  1  0  0  0  0
 10 20  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
139597561

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.2
10 -0.57
11 -0.76
12 -0.01
13 0.2
14 0.11
15 -0.15
16 0.09
17 -0.15
18 0.08
2 1.62
20 0.63
21 0.28
24 0.15
25 0.15
26 0.42
3 -0.65
33 0.5
34 0.5
4 -0.65
5 -0.36
6 -0.68
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 10 20 anion
4 2 6 8 9 anion
6 12 13 15 16 17 18 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>
-1

> <PUBCHEM_CONFORMER_ID>
085216F900000001

> <PUBCHEM_MMFF94_ENERGY>
62.1456

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.043

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18051139090067321769
11680986 33 18410572851533552549
12553582 1 17977379430580899959
12788726 201 17474114198310238134
13140716 1 18334858260510218593
13533116 47 18343301462314161147
14022347 108 17834960767472021826
14178342 30 18260547848741170373
14223421 5 18410015463694466379
14790565 3 17473841528022214044
14863182 85 17902527208930262719
15042514 8 17613718541238338818
15475509 8 17123688864406401053
15536298 74 18410011026903559471
16945 1 18192430990276076493
17804303 29 18192155901979038527
19591789 44 17617378828041930483
20028762 73 17118056551885685711
20510252 161 18123472940902683905
20600515 1 17833811799675296592
20645477 70 18412254056647598063
20691752 17 17167866335261233333
21501502 16 18408601440233310829
21524375 3 18125439971535918538
22182313 1 18187079568615785983
2334 1 18334576854226513509
23366157 5 18113058216529496964
23557571 272 17551792522071071958
23558518 356 18186805790194128161
23559900 14 18409724058706102645
2748010 2 18260827094624164255
350125 39 18408890607580844621
352729 6 17757840300239520229
458136 41 18126018288692485906
4663303 62 18341895186346260278
59755656 215 18336548316881623126
7364860 26 18413672422083163286
74978 22 18266743485088731071
7832392 63 18123184611152153355
81228 2 17336187066017582106
84936 31 17917419935030132998
9709674 26 18409727361710143463

> <PUBCHEM_SHAPE_MULTIPOLES>
387.93
6.65
4
1.12
3.61
1.55
-0.13
-1.53
0.42
-3.27
-0.33
-0.46
-0.24
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.141

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$