71225
  -OEChem-09042100263D

 55 56  0     1  0  0  0  0  0999 V2000
    0.8353    2.8890    0.0337 N   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5393    0.6958    1.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7318    0.1619   -0.1510 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4842   -0.0012   -1.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    1.3986   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0775    1.7554    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -1.1213    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2182    3.0196    1.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217    1.2640   -2.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4781   -1.1782   -1.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7467    0.4534    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1993   -1.8229    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9551   -1.4846   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7004    1.7489    0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    1.5349   -0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6257    4.1187   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637   -2.9799    1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2195   -2.6418   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739   -3.3895    0.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6221    0.3492   -0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    0.5347    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497   -0.9073   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6101   -0.5620    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -2.0040   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2475   -1.8314    0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.2115   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    1.2538   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3320    2.2920   -0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    0.9056    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    1.9684    1.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    3.2390    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    3.8605    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    2.0767   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9455    1.6189   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7721    1.0639   -2.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3001   -1.0261   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9191   -1.2910   -2.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903   -2.1273   -1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9547   -1.5514    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7341   -0.9172   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1325    0.8157    0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1943    1.8777    1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2422    1.3904   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949    2.4033   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583    4.2689    0.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2480    4.1470   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9658    4.9908   -0.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6611   -3.5627    2.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -2.9627   -1.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -4.2904    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0827    1.5186    0.6124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -1.0493   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   -0.4278    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7850   -2.9922   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8839   -2.6854    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 18  2  0  0  0  0
 13 40  1  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 20  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  2  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  2  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71225

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.81
11 0.36
12 -0.15
13 -0.15
14 0.27
15 0.14
16 0.27
17 -0.15
18 -0.15
19 -0.15
2 -0.56
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 0.34
39 0.15
40 0.15
48 0.15
49 0.15
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
7 -0.14
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 acceptor
3 4 9 10 hydrophobe
4 3 4 5 6 hydrophobe
6 20 21 22 23 24 25 rings
6 7 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001163900000001

> <PUBCHEM_MMFF94_ENERGY>
71.0373

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17620204131129584137
10693767 8 17698414936060933575
10764073 3 18191052130240019363
107951 10 16805601426512491385
12553582 1 18341628013864177716
12633257 1 18410581707803329916
12788726 201 18267017259553083600
12838863 1 18267845255980997142
13402501 40 18410286995795526414
15163728 17 16011528571498223799
15420108 30 17123682259190415849
15880784 105 16487255474268347420
19930381 70 18341335513231865935
20775438 99 17264930333031000359
20832881 197 18272364287599487061
22113638 7 18342453772781785646
23559900 14 18339639066291925720
3027735 51 18048030779253872052
3298306 158 18115295683942590831
339767 52 18335411379726409864
3729539 64 18334563625811956143
4403749 210 17187258705752603928
5309563 4 17113269286821552570
57527585 103 18192179073106723363
6138700 20 18338792321345730567
9709674 26 18120926471835097917

> <PUBCHEM_SHAPE_MULTIPOLES>
504.53
10.36
4.26
1.51
8.32
1.31
-0.1
-2.22
-1.76
1.06
1.02
-2.03
-0.13
0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.507

> <PUBCHEM_SHAPE_VOLUME>
287.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$