56639534
  -OEChem-04182407133D

 50 53  0     1  0  0  0  0  0999 V2000
    3.5128   -1.5347   -1.4713 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    2.0085   -0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    2.3548   -1.1521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3647    0.5221    0.6716 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6233    0.0532    0.9525 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    1.5655   -0.8766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007    0.0759    0.3054 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9676   -1.4559    0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9954   -1.9345   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3751   -1.4067   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503    0.1090   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9500    0.4593    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4493    1.9732    0.8607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7592    0.8643    0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4647    0.3023   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6280    1.1414   -0.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8932    0.6177   -0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3138   -1.0728   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329   -0.7674   -0.8409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -1.6041   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    0.3557    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -0.9955   -0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2946    1.4628   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8361    0.7225    1.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.9679    0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4925   -0.2514    1.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2339   -1.5972    1.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7180    0.5343   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9800   -1.7909   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -1.9483    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0088   -3.0294   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151   -1.5825   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1404    0.5930   -1.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3549    0.4238   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0908   -1.6737   -1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7221   -1.8845    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600   -0.0207    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    1.5401    1.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8970    2.2939    1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865    2.2808    1.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770    2.5251   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3087   -0.8523    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    2.2190   -0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1420   -1.7644   -0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0051   -2.6809   -0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932    2.5047   -1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0550    1.7692    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   -3.0275    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062    0.0408    2.5178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7454   -2.3593    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639534

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
29
58
80
30
94
139
74
149
116
41
141
146
112
111
72
102
31
115
145
77
73
131
82
15
51
55
109
121
40
13
65
118
96
39
21
23
130
34
5
47
61
138
92
20
132
119
48
22
46
123
18
91
93
148
78
50
42
38
133
19
24
75
44
28
63
16
127
104
83
76
33
117
43
56
90
120
2
12
88
106
129
108
101
53
126
10
86
68
125
66
35
45
25
36
26
140
95
62
70
27
69
67
113
32
8
84
59
71
64
100
114
54
147
99
1
49
6
14
142
143
17
97
87
79
11
144
107
128
9
110
85
89
98
7
60
135
105
57
124
136
134
37
4
122
52
81
137
103

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
11 0.27
12 0.3
13 0.27
14 0.54
15 0.09
16 -0.15
17 0.12
18 -0.15
19 0.1
2 -0.57
20 -0.15
21 0.09
22 0.1
23 0.54
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.57
4 -0.81
42 0.37
43 0.15
44 0.15
45 0.15
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.73
50 0.15
6 -0.55
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
6 15 16 17 18 19 20 rings
6 21 22 24 25 26 27 rings
6 4 7 8 9 10 11 rings
7 1 6 17 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
0360402E00000003

> <PUBCHEM_MMFF94_ENERGY>
81.0382

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16917343757902975114
10554248 39 17458068196039069015
11505856 67 15152269417121354548
11719270 70 18272652337643828487
11724838 91 18342735239421710438
11796584 16 15647061490322837664
12166972 35 17676209069554339444
12236239 1 18343023294151077671
12516196 113 17632580444443745681
12596602 18 16773803558489942955
12730499 353 13901915509720259708
13533116 47 17821446846718086786
13782708 43 17530961363047830895
13914758 101 17676200243881419845
14251752 14 13551187784348999027
14251764 18 18408322207519516608
14347424 109 18040995155394229944
14461889 52 17632574959195995774
14856354 85 8214136366330711745
15119646 104 18335138687251177899
15183329 4 18187367631898384903
15188451 53 17821721707439828394
15419008 42 17982165626567169709
15475509 35 16443334353137389248
15475509 8 8214145191729187218
1577012 14 18410019853061690509
17857418 61 18409731763655781563
19377110 9 17704066300492369326
20028762 73 18341895169146149806
20511986 3 18272646810558611527
20567600 234 17846491548250342426
21130935 74 18130791114092764299
21304304 249 18259984847633341522
21344244 78 18337660959269688128
21521721 280 12751521798992704477
22061861 79 17022620883750218891
22079108 93 17060334128488259590
22149856 69 17560538239279245483
23081809 10 18335147509388466381
23522609 53 18193023524070832069
23559900 14 17023192672793990097
29717793 49 14562533972803488694
3004659 81 18409459085077853710
34797466 226 14979961388808361600
397830 11 15266486478365651119
4073 2 17968667149576925643
4325135 7 18131072644771551311
4340502 62 17346880040036399078
4516262 110 17823986834996807812
474113 269 17677312927889556786
5085150 59 18131067152205381095
5104073 3 18337404810923220729
59682541 35 18059567018930533114
59755656 215 15502366812105432523
6441014 3 17048533903380777038
70251023 43 12678365746490891012
8988823 20 17822010926284706612

> <PUBCHEM_SHAPE_MULTIPOLES>
532.82
21.82
2.18
1.3
21.13
0.06
-0.23
-2.83
-5.18
-0.07
0.4
-1.69
-0.04
-1.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.456

> <PUBCHEM_SHAPE_VOLUME>
295.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$