53657983
  -OEChem-05062408433D

 31 31  0     1  0  0  0  0  0999 V2000
    0.2225   -2.5270   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -2.1454    1.9936 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5568   -2.2072   -0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415    3.7365   -0.2861 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5917    3.2281    0.5840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457   -0.6130    1.0485 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.7147   -1.7663    0.7991 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4799    2.8911    0.1101 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.9679   -0.0786    1.8037 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8030    0.3153    2.3780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7310   -0.6572   -1.1726 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3823   -0.2435   -0.5972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -0.2098   -2.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109   -0.1217   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5354   -1.2018   -0.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0698    1.1126   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8213   -0.7706   -3.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -0.8040    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1605    1.5105    0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782    0.5521    0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8102   -1.7526   -1.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984    0.8838   -2.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8729   -0.5487   -3.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482   -0.4437   -0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.9758   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7921    1.8499   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787   -1.8625   -3.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1685   -0.3696   -3.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452   -0.5032   -4.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0439    0.8406    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -3.0785    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  3  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  6   2  -1   4  -1   6  -1   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
53657983

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
40
9
19
22
30
29
44
13
32
18
12
28
6
31
17
20
10
41
3
23
15
39
11
33
37
24
8
16
14
34
25
7
27
38
4
5
36
42
43
21
2
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.49
11 0.14
12 -0.14
14 -0.05
15 0.08
16 -0.15
18 0.13
19 0.13
2 -0.52
20 -0.15
26 0.15
3 -0.52
30 0.15
31 0.45
4 -0.52
5 -0.52
6 -0.56
7 0.91
8 0.91
9 1.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 17 hydrophobe
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
6 12 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0332C17F00000001

> <PUBCHEM_MMFF94_ENERGY>
55.1314

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18339650047921759000
11640471 11 17773876578805069193
12553582 1 18267568140416911430
13140716 1 17903616816531849984
14817 1 11661148998455433261
15534591 1 17556593358650864341
16945 1 18192967509011392204
17357990 137 17703517670165640973
1813 80 18201444610607483398
18219364 16 17755556571634091180
20723712 36 17846229803884001443
21041028 32 18265338317728996024
21061003 4 18261952942849247039
21524375 3 17769666621918279325
21756936 100 17626118794331820473
2334 1 18194372573355631324
23419403 2 17967522463330038693
23598291 2 17988919024088968415
2748010 2 18050534432150465716
298252 57 16914564282771121509
31174 14 18260269680783380059
3286 77 18186529791253299379
3797600 57 17556319567676647411
458136 41 17970922278074751964
621550 5 17604161310970017079
68419 9 17273403096508518295
6992083 37 17631995477876159023
7615 1 17702647977953397741
81228 2 17545287828144110552
88987 49 15984819402022963613

> <PUBCHEM_SHAPE_MULTIPOLES>
357.34
5.59
3.16
2.47
3.99
2.8
1.32
-0.58
-4.64
-3.9
-0.1
3.08
-0.99
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.08

> <PUBCHEM_SHAPE_VOLUME>
204.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$