57097351
  -OEChem-04232414543D

 32 34  0     0  0  0  0  0  0999 V2000
    0.8806    0.2660   -1.4417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -0.9210    0.3407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631   -1.8543   -0.3162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0785    1.5739    0.1737 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    0.0882    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418   -0.8140    0.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9644   -0.5196   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4888   -2.0612   -0.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    0.2554   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    1.4334    0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745   -0.1483   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8435    0.0046   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9008    2.1157    0.5715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394   -0.2916   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   -0.4593    1.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.6100   -1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7979   -0.3176    1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0070    0.7516   -0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5887    0.2879    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6002   -0.2357    1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9129   -1.8295    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9757   -3.0079   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834    1.9117    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9494    3.1754    0.8057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7574   -1.0879    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2101    0.4858   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3652   -0.7004   -1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8483   -0.9351    1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048    0.9791   -2.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   -0.6783    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6232    1.2229   -1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6575    0.3983    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57097351

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
53
45
31
7
44
51
33
56
35
16
12
37
36
50
42
15
43
38
29
17
27
20
41
30
39
40
11
52
19
28
55
49
23
21
24
54
18
46
14
26
6
34
9
32
47
4
22
8
10
13
25
3
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 0.42
12 0.09
13 0.16
14 0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.05
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.62
5 -0.15
6 0.32
7 0.23
8 0.04
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 4 acceptor
3 2 3 8 cation
5 2 3 5 7 8 rings
6 12 15 16 17 18 19 rings
6 4 5 7 9 10 13 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>
2

> <PUBCHEM_CONFORMER_ID>
03673C8700000001

> <PUBCHEM_MMFF94_ENERGY>
41.8225

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17846780719360249234
10646746 165 18272368672649988912
10937287 8 17266957428772184113
11089746 13 18334573568882714500
11315181 36 18261395581027839064
12107183 9 17758389674239045914
12236239 1 18040431096579383091
12390115 104 17845104974067983969
12596602 18 17603307080661164656
12670546 56 18333445439776958408
128620 24 13973963203589427640
12916748 109 18410863148256895203
13533116 47 18341324501310219906
13583140 156 17561077025730757022
13675066 3 14634589384939878038
14386348 63 17060340734089841202
14573314 32 18130514054732103422
14739800 52 18267858566596305248
1813 80 12895082850567411288
19141452 34 12685101388470513705
19489759 90 18201718448836552418
20279233 1 17346602988849622638
20300324 65 18202565073069638201
20511986 3 18114165459067003948
20645477 56 18343868809628343435
20645477 70 16009017372787104738
21033648 29 16558740196719827498
23366157 5 17974573494314200787
23402539 116 18343575261714880767
23557571 272 17775294854141513625
23559900 14 18130797711726423158
23596394 208 16916798336059268198
26918003 58 14851606583436271564
2838139 119 16951107484229204165
300161 21 18114176471647721188
3268164 11 18131343103331376877
341906 21 18343016688523219984
345986 75 17387670762171146224
34797466 226 17774731960518669476
351380 180 18131066039307080528
3545911 37 18342460331112385182
4214541 1 18411138030717210840
474 4 17748829618156737914
5104073 3 17386287713945213264
542803 24 18186803582348686384
573450 72 18335976528313021314
9981440 41 18410296882879437379

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
12.05
1.62
1.06
6.01
0.03
-0.07
2.1
-0.59
-1.92
0.16
0.97
0.1
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.137

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$