57812799
  -OEChem-05062422443D

 31 31  0     1  0  0  0  0  0999 V2000
   -2.1112    1.4405    1.5615 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    0.1142   -0.5560 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3773    3.1770   -0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -2.5626    0.4579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    2.0273   -1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.9099   -1.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0439   -0.5978   -0.4232 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -0.0853    1.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973   -0.1806   -0.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842    0.9384    0.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4334   -0.9192    0.4557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2667    0.0908    1.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.5867    0.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8857    2.0760   -0.7416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2999   -1.8303   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9909   -0.2080    0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672   -0.8710    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3206   -1.2862   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -1.5271    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -0.7888   -0.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1135    0.4717    0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -0.3255    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3281   -0.2497    1.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366    1.4362    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    3.9343   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -3.1672   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956    0.0302    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1051   -1.6792    0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9982   -2.1759   -1.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4806   -0.4949   -1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706   -1.5030   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57812799

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
19
60
77
79
55
87
46
75
29
61
89
50
52
88
56
21
78
91
86
67
33
70
48
74
69
47
22
45
36
82
83
40
85
41
57
27
18
63
66
68
34
23
90
24
2
59
58
64
76
71
51
39
80
65
28
26
20
54
81
72
49
35
25
38
73
37
84
12
15
42
43
9
31
14
11
7
5
44
32
4
13
53
16
6
17
8
10
62
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.46
10 0.56
11 0.33
12 0.23
13 0.23
14 0.66
15 0.66
16 0.86
17 0.28
2 -0.37
20 0.36
25 0.5
26 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.43
8 -0.57
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 cation
1 9 donor
3 3 5 14 anion
3 4 6 15 anion
5 1 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0372273F00000001

> <PUBCHEM_MMFF94_ENERGY>
29.0432

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18261961730853150336
10989021 7 18336546139470724001
11046707 91 18410855464634314162
12553582 1 18186796993557839426
12633257 1 17059789882969849979
12916754 54 18411702093341669800
13214271 11 17060339578675242280
13288520 33 18410297999412184538
13583140 156 16487255439454980474
13675066 3 15913327966748609994
14251751 93 18263925428482195338
14251764 75 12037653906268046287
15534591 1 9223236243164181869
1813 80 18337686311632675087
19765921 60 9367085349636833565
200 152 17240488004866265088
20361792 2 18187645859832204089
20671657 53 18189333653267533407
21339142 126 18261678073463613833
21339142 36 18335976497847641829
21426921 1 18335421206232151492
22112679 90 18265916763898274789
22620623 9 18190718926191574029
23402539 116 18040721346622600770
23419403 2 17770464785940360593
23557571 272 18341332189190539700
23559900 14 18059565927502535273
23598288 3 17896341137368725645
3268164 11 17822292340994835604
3286 77 17703787076242000162
59755656 520 18054790572652433801
603831 33 17531240626480186466
6049 1 18200860817383606888
7970288 3 18337957916538344786

> <PUBCHEM_SHAPE_MULTIPOLES>
337.93
10.05
2.56
1.41
18.88
0.49
-0.13
-8.1
0.19
-3.12
-0.73
-0.72
0.4
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.981

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$