56588818
  -OEChem-04252417093D

 52 54  0     1  0  0  0  0  0999 V2000
    1.2756    2.0922    2.4176 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    1.5340    0.5664 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    0.9155   -1.5175 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1246    1.9717   -0.7458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8375    0.7107   -0.8488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496    1.7646    0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944   -2.2747    0.3830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8572   -0.9429   -1.3339 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -3.1136   -1.0110 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7111    0.2029   -0.9688 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8641   -0.1407   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9297   -1.3329    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9780   -2.0541   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    1.3422   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -1.7405    1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1339   -2.9225   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7922   -3.4765    1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8942    0.9026    0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1679    1.1919    0.7702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7608    2.5373   -1.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0147   -2.1908   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155    2.2365    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    3.5819   -0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -0.9751   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512   -2.7279    0.6799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7108    3.4314    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -0.2964   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684   -2.0494    1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6489   -0.8335    1.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0341    1.0033   -0.4291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9151    1.6527   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642    0.5289   -1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059   -4.0562   -0.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4582   -2.7326    1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410   -1.0594    1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847   -1.7551    2.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -2.3960   -2.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -3.8957   -1.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7474   -3.7535    1.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -3.3252    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3080   -4.3155    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2257    0.2679    1.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910    2.6700   -2.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0970    4.5123   -1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132   -0.5511   -1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124   -3.6779    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3215    4.2441    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -2.4684    2.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817   -0.3206    1.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6037    1.3958   -1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    2.6651   -1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4534    1.5953    0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 18  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588818

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
144
107
39
22
118
115
109
133
111
104
159
157
145
97
147
139
6
149
58
150
116
75
77
155
91
108
131
60
92
103
61
19
119
143
153
120
134
123
79
124
137
23
127
35
152
110
129
128
63
54
45
146
32
81
33
90
138
105
87
80
142
65
141
49
15
156
89
135
14
161
140
37
34
117
2
50
42
102
57
160
83
68
24
148
96
71
59
56
72
86
55
25
121
114
122
98
158
44
132
30
67
5
47
95
38
154
8
82
76
125
85
136
28
11
101
126
21
100
27
151
73
162
3
48
94
112
31
10
113
84
66
26
52
78
69
41
88
17
18
12
130
99
62
106
64
20
74
40
13
7
4
46
70
29
43
93
51
16
53
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 0.53
11 -0.12
12 -0.04
13 0.55
14 -0.14
15 0.14
16 0.51
17 0.37
18 0.71
19 -0.15
2 -0.34
20 -0.15
21 -0.14
22 0.19
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.14
28 -0.15
29 -0.15
3 -0.34
30 1.16
31 0.28
33 0.4
4 -0.34
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.43
6 -0.57
7 -0.52
8 -0.7
9 -0.82

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 6 acceptor
1 9 donor
4 7 8 9 13 cation
6 14 19 20 22 23 26 rings
6 21 24 25 27 28 29 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
2

> <PUBCHEM_CONFORMER_ID>
035F7A1200000001

> <PUBCHEM_MMFF94_ENERGY>
82.7322

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342183267014567646
10675989 125 18047465626246231973
10759866 29 18259707787856292990
11112241 14 16628540639478610320
11513181 2 17416135971046022661
11578080 2 17096068273650458095
12035758 1 18408319961330749113
12156800 1 14436786431000949630
12422481 6 17767942575349905200
12553582 1 18411694422129100572
12633257 1 18187919526395334210
12788726 201 18199470974029223352
13140716 1 18410005538157303914
13402501 40 18339916013792136305
14117953 113 18338514123829941844
14725015 67 18048581630226119186
14787075 74 18339919295585033175
14790565 3 18340494468673377236
14955137 171 17984449548051078418
1601671 61 18341899605603766288
17492 54 18409168809359900788
20642791 178 17970638604048743836
20715895 44 17827067412509665701
21285901 2 18190175698691416549
23558518 356 17621323437638816425
23559900 14 18194410991306045999
27425 322 16660370302790979509
3298306 158 18411418436162714509
350125 39 18125446306897854846
35225 105 17251497221205550171
3797600 57 18260833734934033174
394222 165 16808742829495484983
56638632 10 17845946246275602681
59755656 215 18271252630141496918
70251023 43 17413598246744062647

> <PUBCHEM_SHAPE_MULTIPOLES>
582.19
8.69
4.59
1.58
3.57
0.11
-0.31
1.84
0.13
-0.46
-0.32
-0.44
-0.19
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1253.325

> <PUBCHEM_SHAPE_VOLUME>
322

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$