56588250
  -OEChem-05042414593D

 63 68  0     0  0  0  0  0  0999 V2000
   -0.2335   -4.0901   -0.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.1162   -1.9235 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -2.0681   -0.6852 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9180   -2.1754    0.7610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7852   -4.2976   -0.3578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622   -0.9268   -0.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838   -2.3045   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.8095   -0.7026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6701    0.1972   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703   -2.9871   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -2.9217    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4117    0.2759   -1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    1.3680   -1.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2215   -2.6642    1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -1.8467    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    1.2071    0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    2.3949   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.3669   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -0.5729    1.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0191    2.2993    0.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7179    0.1475    0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0265   -2.4027   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464    0.7885   -0.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    1.4636   -2.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9565    3.4871   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720    0.0020    2.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087   -0.4275   -0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0641   -1.6943   -1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513    1.4213    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2532    2.5560   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0383    3.5658   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    1.2687    2.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.9484   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2076    0.0191    1.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544    1.9771    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    2.3392    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2807    0.4098    1.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9928    1.5698    1.5115 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -2.2905   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5754   -0.5133   -1.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2750   -2.6632    2.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192   -3.7170    0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151    1.1609    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6444   -1.2702    1.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    3.0754    1.3468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7706   -3.3865   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761    0.6849   -2.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -5.0095   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7314   -4.6380   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8086    4.2871    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1574   -0.5034    2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221    0.1088   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -2.1267   -1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8584    1.9932    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    2.6165   -2.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139    4.4148   -1.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7742    1.7029    3.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6212    2.9638    2.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.5671   -1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6712   -0.8780    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1859    3.2426    0.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593   -0.1862    2.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    1.8746    2.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 39  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  4 44  1  0  0  0  0
  5 10  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  2  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 22  2  0  0  0  0
 16 20  2  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 25  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 26  2  0  0  0  0
 20 45  1  0  0  0  0
 21 27  1  0  0  0  0
 21 29  2  0  0  0  0
 22 28  1  0  0  0  0
 22 46  1  0  0  0  0
 23 33  2  0  0  0  0
 23 34  1  0  0  0  0
 24 30  1  0  0  0  0
 24 47  1  0  0  0  0
 25 31  1  0  0  0  0
 25 50  1  0  0  0  0
 26 32  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 35  1  0  0  0  0
 29 54  1  0  0  0  0
 30 31  2  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  2  0  0  0  0
 32 57  1  0  0  0  0
 33 36  1  0  0  0  0
 33 59  1  0  0  0  0
 34 37  2  0  0  0  0
 34 60  1  0  0  0  0
 35 58  1  0  0  0  0
 36 38  2  0  0  0  0
 36 61  1  0  0  0  0
 37 38  1  0  0  0  0
 37 62  1  0  0  0  0
 38 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588250

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.57
10 -0.07
11 0.72
12 -0.15
14 0.44
15 -0.14
16 -0.15
18 0.57
2 -0.57
20 -0.15
22 -0.15
23 0.09
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 0.03
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 0.27
4 -0.73
40 0.15
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
48 0.4
49 0.4
5 -0.88
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.05
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.09
8 -0.24
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
1 5 cation
1 5 donor
5 3 6 7 8 10 rings
6 13 17 24 25 30 31 rings
6 15 19 21 22 27 28 rings
6 19 21 26 29 32 35 rings
6 23 33 34 36 37 38 rings
6 9 12 13 16 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
21

> <PUBCHEM_CONFORMER_ID>
035F77DA00000001

> <PUBCHEM_MMFF94_ENERGY>
111.5066

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.107

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 18059590056771709967
11578080 2 18269830918151032105
12422481 6 18041000635524222286
12788726 201 18043258031901795052
13560911 43 18116143553869127947
13811026 1 18334012783766857539
14394314 77 18342469106311463385
144659 39 18040989601674351944
14790565 3 18195538201657454828
15406563 5 16081641171878509981
17349148 13 12757440440142012236
17913733 40 18341330003289374392
19315958 150 18340210687821175841
20511986 3 18341611478239782731
20764821 26 18192143802998175691
21304303 282 15576096708038381061
21857420 4 13134546188245194973
23559900 14 17977100163528641758
392239 28 18410855473309001992
4112364 45 17482859778987457569
460360 51 17750235807418275114
469060 322 18409452509235542421
5171179 24 18122066399300957686
6004065 56 18267015249424415367
6371009 1 18338513165841218324
77296 10 16733530642609151328

> <PUBCHEM_SHAPE_MULTIPOLES>
755.34
13.97
4.57
1.89
17.95
2.39
-0.47
-5.77
-4.29
-0.94
0.86
-1.23
-1.02
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1712.085

> <PUBCHEM_SHAPE_VOLUME>
394.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$