146152647
  -OEChem-06142410153D

 35 37  0     0  0  0  0  0  0999 V2000
    1.2657    2.0881   -1.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -1.5944   -1.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -1.2379   -0.1477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0936    1.4577    0.0767 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.8688    0.5253 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    1.7166    0.8554 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4378   -0.1139    1.3682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4554   -0.3014   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235    0.9321   -1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.2195    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    1.9654   -0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457   -0.3531   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0823    1.5714   -0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2472    0.9758    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5885   -0.3921   -0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0500   -0.3081    0.8043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0709   -1.4204   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727   -2.1895    0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850   -2.5585   -0.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    1.1219    1.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9552   -0.2713    1.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5283    0.6621   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0427    1.3893   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472    0.7250    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -1.0097    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    2.2794    0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    2.8532   -1.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892   -1.2965   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0754    0.4491   -0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    0.9903    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102   -1.3635   -1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881   -2.7536    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7656   -3.5412   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6075    1.7808    2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7580   -0.2386    2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  3  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152647

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.09
11 0.3
12 0.2
13 0.63
14 0.53
15 -0.24
16 -0.2
17 -0.15
18 -0.3
19 -0.15
2 -0.21
20 0.6
21 -0.18
3 -0.21
30 0.37
31 0.15
32 0.15
33 0.15
34 0.06
35 0.18
4 -0.73
5 0.51
6 -0.66
7 -0.65
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 21 hydrophobe
1 4 donor
1 6 acceptor
3 6 7 20 cation
5 5 15 17 18 19 rings
6 5 6 7 14 15 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61CC700000001

> <PUBCHEM_MMFF94_ENERGY>
26.4891

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.637

> <PUBCHEM_SHAPE_FINGERPRINT>
11128504 68 11097853004214924361
114674 6 18337112267795455322
12403259 327 17417809586425288697
12422481 6 18267883687791096833
12553582 1 18409164445799858900
12596602 18 17060058194177811539
12633257 1 17775558732711039602
12778500 126 17560810887739083835
12892183 10 18202845435481326105
13075007 39 18042987509044535099
13533116 47 18201443571209274507
13551218 46 18411699868448325251
13675066 3 18408318900263005357
13782708 43 17023475256784614283
14178342 30 18055061331569189615
14211702 104 17898016965706066387
14252887 29 18408318886945469960
14617045 38 18411986866573624070
14790565 3 17906446985385257128
14863182 85 18411704309470792558
15142526 21 17056095674319668144
15238133 3 15985105206184479194
15475509 84 17703229490629359928
15885798 251 18260268547128525485
1813 80 17530969081373094077
19141452 34 18342453777182468551
1979834 28 18343871012910097671
20403669 9 18040997336725614699
20767249 442 12319735877572699292
20775438 99 12686518783618387425
21267235 1 18337395946385281022
212916 134 15339119031364777709
21315764 119 14780088798242067139
22182313 1 18262785268882718125
23590187 302 11602816899934950454
3060560 45 10737279143601063560
345986 75 18129379306955384619
3472631 163 16056876961885795675
465052 167 17749117716215547115
5104073 3 18268422447586406528
5283268 108 18261114058247501117
56633871 153 18411699851263804999
7064713 232 17774145924651873406
8988823 20 17917423250834582281
9709674 26 18269259206279314212

> <PUBCHEM_SHAPE_MULTIPOLES>
396.41
12.49
2.35
1.34
19.6
0.25
0.11
3.71
7.12
-2.67
-0.59
0.04
-0.31
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.327

> <PUBCHEM_SHAPE_VOLUME>
219.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
