146152650
  -OEChem-06142410153D

 38 40  0     1  0  0  0  0  0999 V2000
   -1.3635   -3.9903    0.5253 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -2.9813   -0.6521 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1835   -2.4028    1.4151 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3414   -0.7900   -1.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7724    2.6891   -0.9963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6495    2.1122    1.2574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0666   -0.5999    0.4759 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3221    0.4849    2.4886 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2258   -0.6688    2.0344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5532   -1.9469   -1.3082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7866    2.5463    0.2107 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6300    1.3117    0.0539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6182    2.3785   -1.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    2.4587    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9919   -0.0514   -0.2704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222    0.3855    1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2436    0.5530    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7781    1.9750    1.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.7807   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5598   -0.2999   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287   -1.7609   -0.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8423   -2.7455    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3557    0.1138   -2.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    0.4483   -3.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325    3.2814    0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201    1.2468    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1401    2.1558   -1.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    2.9980   -1.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041    0.2601    0.0519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377   -0.1311    1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    1.9363    2.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.6876    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    2.2603    2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    0.9815    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1840    1.7255   -0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -0.5201   -1.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -1.2337   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5828    0.7452   -4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  2  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7 15  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  3  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152650

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.34
10 -0.41
11 -0.1
12 -0.01
13 -0.2
14 0.63
15 0.39
16 0.23
17 0.09
18 0.3
19 0.09
2 -0.34
20 0.2
21 0.34
22 1.2
23 -0.2
24 -0.18
25 0.1
26 0.1
27 0.1
28 0.1
3 -0.34
31 0.37
38 0.18
4 -0.02
5 -0.57
6 -0.73
7 -0.57
8 -0.21
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 24 hydrophobe
1 5 acceptor
1 6 donor
3 7 10 21 cation
5 4 7 10 15 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
08B61CCA00000001

> <PUBCHEM_MMFF94_ENERGY>
17.2783

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 17058105302560369672
10730089 88 18130804347049806454
10759866 29 17967820409922924746
11640471 11 17458348558977744150
12553582 1 18266170819645025425
12788726 201 18340760563340000257
13122387 1 18266726055758237147
13617811 41 18264487283166858797
13726171 33 18263105295439131912
13941206 138 18189071819023988086
13947920 24 18054819379672958228
14114211 68 18122648066710454829
14251740 79 18056222205805992334
14251757 17 17346594136795327678
14251757 5 18266478631598598044
14289585 56 16952537875831933942
14932701 244 17174369049529784260
15415430 2 18343027713181866666
16752209 62 18409160009024522248
18336668 15 17688014320202314794
20642791 178 17402909820868466096
20693207 138 17846785083490588268
20771845 171 17824263701103824389
20905425 154 18127393584639638391
23559900 14 18130497566585042032
3052486 1 18409161091683276434
3298306 158 18122891046096342277
338550 245 18118676622226774002
484985 159 16054383145007382446
574716 61 17385448739154129492
9709674 26 18057310885167635960
9862886 166 18059304167475142030

> <PUBCHEM_SHAPE_MULTIPOLES>
435.44
8.24
3.78
2.29
7.16
2.7
0.48
-2.59
5.32
-3.92
-0.27
4.04
-0.32
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.621

> <PUBCHEM_SHAPE_VOLUME>
250.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
