57475901
  -OEChem-04232422563D

 35 35  0     0  0  0  0  0  0999 V2000
   -1.8275   -0.3475   -0.4759 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    0.9025    1.4730 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9651    2.1882    0.0373 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    1.2493   -0.4972 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4816   -0.1219    0.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -0.0977   -1.8769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5184   -1.5371   -0.0207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.1361   -0.7470 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1973   -1.8853    0.4256 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5592    1.2183   -1.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3951    2.2686   -0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7396   -0.6893    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352   -0.9924   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9685    2.3919    0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375   -2.0999   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4944   -2.8107    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    3.4052    1.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1267   -3.9574    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6921    1.0514    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    1.1122   -2.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    1.5152   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    3.2346   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544    1.9901   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666   -0.6875   -1.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0624    1.4292    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    2.6912    0.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415   -3.0222    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024   -3.2003    2.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -2.2704    1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8764    3.1118    1.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376    4.3979    1.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975    3.4798    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -3.5861   -0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -4.6052    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6482   -4.5641    0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
57475901

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.38
10 0.51
12 0.9
13 0.2
15 0.2
16 0.51
19 1.13
2 -0.34
24 0.15
27 0.15
3 -0.34
4 -0.34
5 -0.28
6 -0.65
7 -0.65
8 -0.76
9 -0.76

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 17 hydrophobe
1 6 acceptor
1 7 acceptor
3 8 9 12 cation
5 8 9 12 13 15 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>
1

> <PUBCHEM_CONFORMER_ID>
036D033D00000001

> <PUBCHEM_MMFF94_ENERGY>
6.6175

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17115230261403343078
116883 192 16679498166960419199
12035758 1 14305830546068618691
12788726 201 16889759468221258080
13132413 78 18195247707222886524
13140716 1 18410014338339136657
15852999 172 17901642063303680582
16945 1 18190183382065758983
18981168 100 18261383447407916861
20510252 161 17329438749041095616
20559304 39 18191871111055414615
21041028 32 17256252540513457467
21524375 3 18197499730343086164
2255824 54 18334299716797545702
2334 1 18263652920895636127
23419403 2 14466534860900000238
23557571 272 17545615903389265558
23598294 1 17110436949368661912
2748010 2 18187938321103272871
305870 269 18337665420954315252
3250762 1 18195539309838125362
350125 39 18262532501230218442
495365 180 18261381222831037869
568465 68 17825414919304696330
57003041 12 18198070372524854145
7364860 26 18342174436450809708
74978 22 18340486669027747583
81228 2 17538579003022685066
84936 182 18341896303027577960
9981440 41 17626929126438895352

> <PUBCHEM_SHAPE_MULTIPOLES>
345.47
4.97
4.28
1.36
1.25
2.36
0.03
-4.25
-0.7
-0.9
-1.38
0.44
-0.32
1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
681.838

> <PUBCHEM_SHAPE_VOLUME>
209.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$