55317323
  -OEChem-05052410223D

 45 47  0     1  0  0  0  0  0999 V2000
    2.1269    0.7676   -1.8901 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1415    1.8642   -0.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5657   -0.1440    0.7381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    3.2542    0.7391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -4.1211   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366    2.1732    0.2697 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294    3.2732   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4798    2.9841   -1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8377    1.5329    0.7549 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7901    2.1661   -0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3673    0.1088    0.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1053    2.7430   -0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9497    0.0833   -0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    0.9851    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4212   -1.0100    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682    2.5357    0.9164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.1619   -0.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.6254    1.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1041   -0.9396    0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8531   -2.1258   -0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927   -1.4931    0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1601   -0.6126    1.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -1.9850    0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9679   -3.1713   -0.6367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6509   -3.1008   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947   -5.2314   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4098    3.4869   -2.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    4.1866   -0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9964    3.8344   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6506    2.1063   -2.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933    1.5740    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    3.5555    1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680    2.3211    1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6330    2.5256    0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6178   -1.8550   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5014    1.3056    2.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7384   -0.0917    1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8744   -2.1949   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6926   -2.4525    0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -0.8876    2.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8023   -1.9296    0.8992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3687   -4.0072   -1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260   -5.9475   -1.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017   -4.9369   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0948   -5.7446   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
  9 31  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 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>
55317323

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
152
11
25
20
83
120
134
124
158
141
135
79
144
77
46
65
57
148
38
117
45
105
69
43
53
6
42
156
27
131
108
145
137
36
94
51
159
66
88
63
104
17
96
112
48
166
95
71
24
132
31
29
129
28
119
61
33
155
30
121
37
98
67
60
128
8
97
82
3
136
130
161
93
85
18
50
100
153
19
165
14
160
58
91
39
10
49
89
114
92
118
16
9
133
55
47
154
99
138
35
23
103
2
40
163
56
162
32
140
76
143
113
13
107
106
115
80
74
110
73
75
4
125
84
123
164
126
139
87
116
34
127
86
149
146
142
26
62
102
22
21
44
101
90
12
147
54
64
41
157
72
122
111
5
81
109
15
78
7
151
52
70
150
59
68

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.2
11 0.42
12 0.66
13 0.04
14 0.23
15 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.28
3 -0.57
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.36
6 -0.57
7 0.18
8 0.06
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 6 10 13 14 rings
6 13 14 17 18 21 22 rings
6 15 19 20 23 24 25 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>
4

> <PUBCHEM_CONFORMER_ID>
034C134B00000001

> <PUBCHEM_MMFF94_ENERGY>
61.7797

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 15676610127118406579
11014199 57 17977946010399371402
11513181 2 18271536367785582366
12156800 1 13092472340457210005
12422481 6 18190765054499406289
12553582 1 17763475310422560691
12633257 1 18342731893363047728
12788726 201 17908717468131814175
13122387 1 16608006812720458886
13140716 1 18408047303347098361
13402501 40 17978232656136495654
14117953 113 18336262324158538501
14251757 5 18267047040914797966
15403338 16 16951676996539264611
19026451 147 16828676125357388038
1979834 28 18194699072543299153
20028762 73 18343295934295892223
20764821 26 18265346014294599414
20905425 154 17612029274592043858
21033648 29 18201991110804298634
21315764 21 17389915058275681559
22113638 7 18335699472482910437
238918 7 17905591225766814698
3027735 51 18049419488642158637
463206 1 15962590884424022503
5265222 85 18266197045596718942
6287921 2 17836932192136752115
7064713 232 18269276768358902825
7097593 13 18119809363704996806
9862522 239 18045764702952661418

> <PUBCHEM_SHAPE_MULTIPOLES>
510.46
7.27
5.84
1.58
1.22
4.45
0.13
-0.39
-3.38
-2.75
2.63
1.17
-0.51
-1.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.545

> <PUBCHEM_SHAPE_VOLUME>
287.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$