63257026
  -OEChem-04192417473D

 30 31  0     0  0  0  0  0  0999 V2000
   -3.9225   -2.5548    0.5977 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -1.4673   -0.8294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    0.6548   -0.6488 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    2.7413   -0.1891 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8202   -1.0653    0.0708 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808    0.4923   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153    0.3669   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8644    0.2522   -0.4623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4261   -0.2447   -0.9212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    1.3861    0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2813   -0.9643   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1302    1.0741    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    1.0742    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5718   -1.2763    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4963   -0.2571    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -0.7946   -0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2109    0.8276    1.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.2450    1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095    1.5717   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133    0.1543   -2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    1.6395   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6310   -1.8129   -0.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8608    1.8582    0.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    1.9072    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5008   -0.5005    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -1.4714   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    1.4548    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1816    3.4601   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5703    3.0147   -0.4977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981   -0.4798    1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63257026

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
40
55
12
64
25
80
29
68
7
24
66
56
53
37
52
72
65
26
10
8
5
11
28
38
63
18
59
39
19
30
74
23
1
77
79
54
67
76
32
21
6
13
9
20
27
50
78
60
62
17
22
31
61
46
58
48
15
4
2
70
14
43
44
33
16
35
45
47
57
69
73
71
75
34
36
42
41
51
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 0.16
17 -0.15
18 0.16
2 -0.57
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.55
30 0.15
4 -0.9
5 -0.62
6 0.2
7 0.12
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 acceptor
6 5 8 13 16 17 18 rings
6 7 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03C539C200000003

> <PUBCHEM_MMFF94_ENERGY>
60.3793

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18340481163180575482
11045977 3 18272651242342148056
11132069 177 18411706486850399725
12107183 9 17684361755348559360
12236239 1 17313108553210759685
12403259 415 18131074801040546324
12507557 5 17632573859952913016
12507560 40 18272084990065343212
12553582 1 16008748005022442532
12596602 18 17967528004339238272
12633257 1 18410304596535101673
12670546 177 9439395848402658858
12839892 36 18410291423717592683
12892183 10 18411128148250598936
13167823 11 17894353284600852058
13583140 156 18130780144808905454
13675066 3 18202001014935429590
14178342 30 18262526896635091671
14341114 176 18411705370074682208
14420673 8 18120655734783737498
15099037 37 18411140259905581343
15188451 53 18188761859655209539
15239154 128 11815904443799806491
16988056 13 11228835483374874523
17349148 13 17530972405551238651
17834072 33 17822301210155134068
17862501 102 17967813863981399731
1813 80 16515692096036879782
18186145 218 16558755620031861172
18222031 100 17603866723600472782
19050596 39 18335989726488844533
200 152 15068616085171487564
204376 136 16487255477946117182
20645477 70 13912320179542636984
20871999 31 9079114466428944541
21033648 29 17774989160160810512
21065198 57 18341613685552181948
21065199 12 18342172272050867738
21065201 7 18337115570661443094
21650355 55 18336549408510340545
21728266 224 18261105314126739523
22079108 93 15482676827085612207
22646028 1 17530965799637991886
22646028 28 17530966899344830938
22854114 59 17917713508618148732
23402539 116 18409162217265382285
23402655 69 10879997973563418794
23557571 272 18271823276022535453
23559900 14 18269009604022889918
23596394 208 11674875598264808908
24859131 72 18335420175197147575
2838139 119 14905396749983508537
2871803 45 11746932067137499400
3472631 163 11455895762691188995
351380 180 18201996620804298257
351380 3 16805324379425471090
42 15 18408323280944823046
4259306 186 14490460951380047576
465052 167 16298395655725288146
474 4 14908177573218334882
49207404 50 18131355223792181678
5104073 3 18336557113333725057
573450 72 18113338609011009517
5924683 9 18129936897000967335
602551 16 18261111894016565610
633830 44 14476972194006497948
90316 7 17894630314429492861
960060 61 13334732449111002074

> <PUBCHEM_SHAPE_MULTIPOLES>
342.35
11.26
1.87
1.13
4.32
0.12
0.03
-1.24
4.3
-2.11
0.13
0.99
0.04
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.503

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$