9550906
  -OEChem-05062417333D

 64 67  0     0  0  0  0  0  0999 V2000
    1.5358    0.1841   -2.5724 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    3.5954    0.4642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4559    2.1563    1.8970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6286   -2.7108    0.5639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1584   -0.1494   -0.9559 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332    1.8960   -1.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529    1.3002   -0.1051 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    0.3403    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -1.4925   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    1.6201    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    0.6110   -1.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    2.7042   -1.6926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113    2.4655    0.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6031   -2.5373   -0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    2.4798   -1.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803   -0.4296    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    2.1223    1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5883    0.0686    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3212    1.3445    2.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    1.4821   -1.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8598    3.2688    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -2.3209   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -3.7241   -0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9510    2.0624    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429    1.2733   -0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092    3.0600    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0289   -4.4780    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4489   -3.2912    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962   -4.6944    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    1.8452    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6026    1.0477    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7704   -0.3483    0.9314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -5.5157    1.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270   -1.4509   -0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3006   -3.7849   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2098   -1.5266   -2.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226   -1.7103   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    3.7670   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8457    2.4804   -2.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1315   -1.4383    0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    3.1176    2.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3455   -0.5448    2.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8694    1.7330    3.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9939    0.8598   -2.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2216    4.0563    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7329   -1.4231   -0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468   -3.9060   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.4663   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4108    3.6896    1.4265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -3.1127    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594   -5.6158    0.6211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2632    1.1813   -0.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8744    1.7983    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029   -0.4793    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393   -0.4620    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0660    1.1145   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -6.2161    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654   -6.0775    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -5.0611    1.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0713   -1.3745   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809   -1.3712   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2446   -3.7400   -0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9328   -3.7618   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4793   -4.7244    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3 30  2  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 56  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  2  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 25  1  0  0  0  0
 20 44  1  0  0  0  0
 21 26  2  0  0  0  0
 21 45  1  0  0  0  0
 22 28  1  0  0  0  0
 22 46  1  0  0  0  0
 23 29  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 30  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 34  1  0  0  0  0
 32 54  1  0  0  0  0
 32 55  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9550906

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
121
82
111
173
68
170
80
81
114
100
85
146
148
98
90
168
67
4
143
167
63
87
92
128
58
140
52
105
75
155
72
50
33
123
149
147
176
117
151
47
89
118
65
108
144
99
22
136
116
158
166
71
70
137
110
171
95
174
141
125
45
41
126
150
102
79
113
62
74
29
101
153
59
119
91
172
88
96
159
120
124
157
94
138
152
103
129
76
112
73
130
49
69
163
97
51
86
175
78
164
53
135
106
84
28
127
131
44
60
178
39
165
35
132
37
93
107
134
66
160
104
162
55
14
36
17
31
156
154
133
161
177
32
24
77
142
40
46
25
83
139
56
19
23
115
169
145
10
122
54
27
21
34
109
11
64
13
26
43
5
61
20
12
42
16
9
15
18
6
7
8
57
30
3
2
48
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
10 0.09
11 0.69
12 0.44
13 0.54
14 -0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.09
25 -0.15
26 -0.15
27 -0.14
28 -0.15
29 -0.15
3 -0.57
30 0.54
31 0.3
33 0.14
34 0.28
35 0.28
4 -0.56
40 0.15
41 0.15
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 -0.48
50 0.15
51 0.15
56 0.37
6 -0.42
7 -0.73
8 0.12
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
6 14 22 23 27 28 29 rings
6 15 20 21 24 25 26 rings
6 5 6 8 10 11 13 rings
6 8 10 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0091BC3A00000001

> <PUBCHEM_MMFF94_ENERGY>
94.7477

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18410860953924154910
10439779 11 17545878695053166423
10928967 22 17688055032038752359
11070050 100 17987495079886368752
11443803 9 17823157747489406804
11963148 33 18261388889131831634
12977781 61 17754435877359662429
13347071 3 18341615978844120379
1361 2 18408891745715529899
14950920 106 17842842122939364577
15475509 84 17542768160031615518
19315092 285 18057599859273381129
20028762 73 18410009970257364515
20764821 26 18116739398497053587
20775530 9 17539426326918117562
21197605 99 18340205309772807475
22956985 138 17902225612469386154
26353 1 11765068528912861496
373842 8 18263931097876222387
3886686 26 17621608207320277561
4616759 239 15743005583965719314
5104073 3 17845943905682508433
59444896 2 17243030205458955252
86090 222 18335146332345699666

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
14.9
6.98
1.78
26.92
9.76
-0.03
2.72
7.3
-0.18
1.04
-1.85
-0.87
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
1468.717

> <PUBCHEM_SHAPE_VOLUME>
373.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$