63257464
  -OEChem-04242400353D

 31 32  0     0  0  0  0  0  0999 V2000
    4.1932    2.6059    0.6188 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8967    0.3968    1.5396 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.4123   -0.9892 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -0.6929   -0.6775 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553   -2.7329   -0.0298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -0.5736   -1.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5054   -0.3161   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592   -0.3685   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    0.1865   -1.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1801   -1.3670    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7923   -1.1188    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3643    0.7273   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6009    0.9736   -0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4431   -1.0232    0.6120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    1.3173    0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379   -0.8783    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5100    0.9678   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7848    0.3188    0.7776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968    0.1650    0.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -1.6537   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -0.2758   -2.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -1.6845   -0.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1297   -1.9333    0.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1515    1.3613   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9510    1.8075   -0.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706   -1.7910    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.5027    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1787    1.7803   -0.5612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680    0.5869    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5429   -3.4363    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550   -3.0281   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63257464

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.1
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.4
4 -0.55
5 -0.9
6 0.2
7 -0.14
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 7 11 12 16 17 19 rings
6 8 10 13 14 15 18 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>
3

> <PUBCHEM_CONFORMER_ID>
03C53B7800000002

> <PUBCHEM_MMFF94_ENERGY>
60.1784

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18201720656539419890
10498660 4 14045742612411256971
10670039 82 15482129214064591080
10912923 1 17846207874018442951
11045977 3 18259701190037180154
11046707 91 15357696392633441975
11089746 13 16845561037656495320
11370993 144 18336827472913720741
11552529 35 18200308969562234927
12107183 9 17695632853186890603
12236239 1 17346593080333644998
12507560 40 18334575716070833621
12596602 18 18060422443071638339
12633257 1 18338784668094129058
12670546 177 9079111155167525433
12892183 10 18408891728630430573
13583140 156 18271519905465696455
13675066 3 18114179718273751685
1420 369 14345786145607237904
14251764 75 17537732366739076892
14252887 29 18113336392844840526
14341114 176 18335141981586175740
14386348 63 17821730507152935210
14445660 50 18201995573011632958
14790565 3 17902797701992453052
15188451 53 17240766237649375099
15238133 3 17060617794024833810
15475509 84 18129097806372842144
16126227 98 17467361449460967772
17349148 13 12973877079429411984
1813 80 15864077563421683639
18785283 64 17533223196032253404
19784866 170 18335137622378909012
204376 136 17703791422896876271
20645477 70 18269539581750048934
21065199 12 18334295362022415253
21503847 285 18059862770504914764
21637258 2 14779552339905137185
23402539 116 12324233936644850534
23503953 91 18131059446601060718
23559900 14 17895478025056656678
26918003 58 18187076239483309708
3004659 81 12251899300025684352
312425 54 18114474383633170539
341906 21 15626216918486483051
351380 3 14345794941842515961
4028521 119 13183021804819687179
4259306 186 11746935408490037521
5104073 3 18268978938436626162
542803 24 17346878948887689679
57724786 102 17988372502517673545
5924683 9 18337670940472912099
602551 16 16660364796479077170
633830 44 17632580456790499942
8272917 22 18060422374394398542

> <PUBCHEM_SHAPE_MULTIPOLES>
360.63
12.36
1.83
1.23
4.41
0.09
-0.02
-1.54
5.61
-2.34
0.14
1.17
-0.03
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.081

> <PUBCHEM_SHAPE_VOLUME>
198.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$