53481937
  -OEChem-04192415143D

 56 59  0     1  0  0  0  0  0999 V2000
   -2.9423    2.5169    1.0283 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7384    0.9839   -0.6870 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    2.4056   -0.5488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815   -1.1142    2.1975 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6226   -1.1731   -0.3441 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.1381    0.1579   -0.8734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4170   -0.1605    1.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881   -0.6544   -0.0133 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6440   -1.8306    0.7236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -2.6332    1.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0580   -1.8886    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4787   -0.2422   -1.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -0.1308   -0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421   -0.7061   -1.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    1.4727   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.7112   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    0.8562    0.9062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7041    0.9027    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381    0.6853    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2783    2.1616    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9534    0.4890   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    2.9621   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7700   -0.1939    1.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052    3.1899   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787   -0.6086   -0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3360   -0.2944   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5696   -1.9420   -0.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2843   -1.3137   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5180   -2.9613   -0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8753   -2.6472   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    0.1903    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -2.4713    0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9761   -1.4827    1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481   -2.7139    2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7949   -3.6486    0.8821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3729   -1.1993    1.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707   -2.5951    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -1.0714   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9571    0.5914   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2248    0.3701   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6548    0.6387    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283   -0.5658   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4371   -1.0749   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8903   -1.5232   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5881    0.0706   -1.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    0.8999    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.2895    0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490    0.1772   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3377    1.3562   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989    3.7755   -0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -0.9714    1.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    4.1800   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5155   -2.2020   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3410   -1.0689   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1995   -3.9995   -0.7562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6137   -3.4407   -0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 15  2  0  0  0  0
  4 23  2  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 42  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481937

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
93
70
64
119
82
28
104
42
48
86
74
79
76
84
16
35
75
114
117
23
126
130
81
92
83
98
120
40
116
2
99
30
128
89
53
59
129
20
33
67
68
91
72
55
9
112
10
63
11
101
85
123
34
57
109
15
132
78
66
47
12
127
60
61
31
51
26
124
54
107
13
100
36
38
62
122
108
17
115
43
118
6
90
49
125
106
71
46
96
94
4
102
105
77
95
1
24
14
131
97
56
19
58
22
8
111
87
88
121
25
41
32
80
18
69
5
113
45
21
50
52
65
37
27
73
7
29
110
103
44
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.33
11 0.27
12 0.3
13 0.27
15 0.54
16 0.09
17 0.29
18 0.12
19 -0.15
2 -0.19
20 0.1
21 0.14
22 -0.15
23 0.57
24 -0.15
25 -0.14
26 0.19
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
4 -0.57
42 0.37
47 0.15
5 -0.81
50 0.15
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.73
7 -0.55
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
5 5 8 9 10 11 rings
6 1 7 17 18 20 23 rings
6 16 18 19 20 22 24 rings
6 25 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
033011D100000003

> <PUBCHEM_MMFF94_ENERGY>
70.1706

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 11743844655455362645
10693767 8 18335974354796039803
10904742 90 8718830885769695646
10939801 23 18201432649518800046
11135609 99 18202282550163041126
12144603 126 18337118881939238556
12166972 35 18186801413258548125
12522641 126 18264213681324033724
12760667 363 18334582308608470456
14068700 675 18342457045220155097
14347332 77 18410572877561916533
1454969 45 18410299103978324686
15183329 4 16226042284395492634
15188451 53 17988922262541807976
15320294 125 17703506692551123391
15510800 12 17917723395590985262
15728490 51 18343579668984368006
16991971 28 18272662251224309308
17857418 61 18334581200992042272
18393751 57 11743841378670129381
19301676 85 18114463370779056298
19315092 285 17988644129361241520
20028762 73 18343584027954810654
20105231 36 18114466765042357579
20691028 202 9367049065695737654
21223535 225 15357971197003820437
21585483 132 18197478813937712631
21756936 100 11314311667841806753
23389318 12 18336272319090872236
23559900 14 18040722502016906536
23569943 247 18334290934365457699
23622692 118 18412265034346733184
2838139 119 11458433461434769770
3004659 81 18261386775727567391
397830 11 17346305012845918664
4169191 19 10015591597398684163
439807 62 18336546105664867407
444769 64 18411427198692635593
5028188 123 18058465236051138628
5085150 59 18059570261610086743
5104073 3 17703794751512569577
54039377 194 18411984693858638579
5718773 13 18413386540280096318
636775 72 7925325413479764678
6691757 9 17774449261903820961
96874 4 18410004429707770302

> <PUBCHEM_SHAPE_MULTIPOLES>
587.28
23.58
3.47
1.34
21.49
0.69
0.46
-20.96
-6.66
-1.81
0.04
-0.08
-0.35
-2.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
1246.701

> <PUBCHEM_SHAPE_VOLUME>
330.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$