55374512
  -OEChem-05052412013D

 45 48  0     1  0  0  0  0  0999 V2000
    2.9510   -1.3454   -1.5613 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7070   -0.1732    1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356    0.7934   -1.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904    0.3159    0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079   -0.7864   -0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4753   -1.2367   -0.6110 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2370    0.0742    0.4702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604   -1.6318   -0.3528 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1187   -2.9234    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427   -2.4632    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -1.3503    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6406   -0.9218    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190    0.3344   -0.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5631    1.0422   -0.4779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972   -0.7606   -0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966    0.2846    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1700   -0.4108   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    2.3671   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    1.1187    1.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354   -0.3010   -1.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290    0.5310   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812    1.2326    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2458    2.4607   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6104    1.1864    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    1.8963    2.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7839    0.6670   -0.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995   -1.7930   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -3.4483    0.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216   -3.6049   -0.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362   -3.2687    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2811   -2.0655    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -1.7830    0.6135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532   -0.5911    1.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -1.8850   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    3.1686   -0.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9597   -0.8523   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4149    1.8747    1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8612    3.3461   -0.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5111    0.7563    0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0387    2.9686    2.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8127    1.7313    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3947    1.5987    3.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -0.0564   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9848    0.4950   -1.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1429    1.6751   -0.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 23  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 37  1  0  0  0  0
 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55374512

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
75
4
67
32
100
78
24
69
87
54
66
65
53
8
46
94
84
74
95
45
76
61
81
30
98
80
23
88
55
63
82
56
83
3
64
51
52
79
48
89
86
68
7
22
33
70
90
93
72
2
99
20
47
97
96
71
17
6
50
73
91
5
18
19
15
40
31
21
59
16
25
58
62
57
27
77
39
26
13
14
36
60
37
11
42
41
9
35
92
12
44
28
10
43
34
101
38
29
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
11 0.3
12 0.57
13 0.71
14 0.05
15 0.44
16 0.23
17 0.04
18 -0.15
19 -0.14
2 -0.57
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 -0.01
25 0.14
26 0.14
3 -0.57
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.28
5 -0.66
6 -0.49
7 -0.57
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 1 7 15 16 17 rings
5 4 14 18 23 24 rings
5 5 8 9 10 11 rings
6 16 17 19 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
5

> <PUBCHEM_CONFORMER_ID>
034CF2B000000001

> <PUBCHEM_MMFF94_ENERGY>
56.7156

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.669

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17530969072709286493
10319926 262 18334849563285990138
10411042 1 17829901181036258195
10763959 59 18272931665764514920
12236239 1 16443060634449569150
12403259 415 18271245036275255314
12596602 18 15068616054986007964
12633257 1 17603303773557328925
12760667 363 10519980479076317189
12778500 126 18187356590112317994
12788726 201 17987796289731785529
13402501 40 18343298154324849033
13685833 64 11241971473302961420
13690498 29 16127507424697109349
14950920 106 14779843658604401773
15183329 4 16486972869219586485
17844677 252 18189904286986096920
17980427 23 17603872251134128190
19377110 9 16153706531011275625
20645477 56 18408603660715611151
21033648 144 17130700768464316632
21033648 29 18270672177827033496
21424621 283 18338240337066425081
21756936 100 18334292063867626039
21792961 116 18059306383936716412
221357 26 17489588931492599416
23522609 53 16733570285204500774
23559900 14 18060698420706091664
2838139 119 18201991097866745965
2916195 48 18412259511429857509
3004659 81 12966836923677464151
3459 39 17895743020275604973
4073 2 18114188557739109034
4098825 35 17918272060994772007
5104073 3 17968094196565869347
5385378 56 18115589240377773970
59682541 35 18261968384300973737
5969126 39 18268706302914612751
59755656 215 18272654524346073660
59755656 520 18334290951265621471

> <PUBCHEM_SHAPE_MULTIPOLES>
506.37
18.95
2.49
1.45
7.61
0.39
-0.34
-12.19
1.44
-3.65
-0.61
0.85
-0.05
2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1096.253

> <PUBCHEM_SHAPE_VOLUME>
280.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$