121581908
  -OEChem-06192423263D

 30 31  0     0  0  0  0  0  0999 V2000
   -0.5164    1.5826   -0.0784 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -0.8133    0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6644    1.1506    1.1201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1583   -0.8134   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0633   -1.1660   -0.1585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654   -1.8586    0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1077   -0.1846   -0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -1.6952    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769   -2.4252   -0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3406   -2.8749   -0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    1.1736   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4406   -0.5931   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8110    2.1235    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4588    0.3567    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1441    1.7150    0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431    0.5472    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    1.2283   -0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392    2.5468   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936   -1.3081    1.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -2.6649    0.8223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584   -2.9596   -1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7783   -3.8216   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -1.6458   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635   -1.2237   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5657    3.1810    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4967    0.0388    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9367    2.4545    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180    0.6438   -1.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9912    3.0364   -1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    3.1674    0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121581908

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
157
27
79
170
139
124
130
12
5
26
164
159
37
180
66
43
101
163
44
160
53
41
95
146
150
82
133
83
161
137
38
16
88
35
176
166
162
18
67
68
136
17
148
177
155
51
23
131
135
58
178
32
89
9
167
116
140
172
14
49
119
11
52
45
87
179
61
22
85
149
55
128
20
175
93
154
25
113
127
104
97
70
77
62
54
102
19
138
91
78
13
29
174
21
169
115
73
151
74
24
153
92
48
36
106
64
132
50
125
80
105
71
143
112
33
65
103
165
31
42
120
84
147
152
40
69
57
7
72
59
145
171
126
141
110
76
94
98
15
144
10
134
6
39
118
117
168
81
34
63
156
2
129
8
158
4
121
108
123
75
173
30
3
107
56
111
60
28
114
122
99
100
90
46
109
142
47
86
96

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.19
10 -0.15
11 0.19
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.62
17 -0.14
18 -0.3
2 -0.28
21 0.15
22 0.15
23 0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
4 -0.73
5 0.09
6 -0.04
7 0.05
8 0.48
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
5 2 5 6 9 10 rings
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
073F315400000001

> <PUBCHEM_MMFF94_ENERGY>
26.7225

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409730702883320516
10608611 8 18050564037365051863
10681291 71 18410586097223151868
10871710 139 18048601717972597044
10906281 52 18341338821448083255
12173636 292 18270389602774588942
122479 349 18335140907765328114
12403259 118 18263067839002073577
12788726 201 17755857868191198626
13583140 156 17242436236418258563
13828863 39 13914887685496475222
14026960 21 18336830797091813747
14123255 52 18409731798295068796
14251764 75 18340221737981160040
14415576 193 18340205168054516019
14787075 74 17824826878337331387
14790565 3 18341903982656164529
15196674 1 18410011026608108233
15342168 16 18408886209423538157
15536298 74 18341332188863206094
17134986 127 18411422774264501110
1798214 55 18412259549720735216
18186145 218 17561081427423090482
21524375 3 18411978031609975634
21652331 79 18408886226508454905
22620623 9 16987428909664505263
23227448 37 18196656409040201436
23366157 5 18117280246353896195
23559900 14 18050564037218021419
2637199 183 18408895018591262022
394222 165 18261670389851661154
44154327 71 18408887325951601988
449060 62 18409449159002321859
458136 41 18200326419998190267
474 4 18261110751053825347
5048184 11 18409732902054574348
633830 44 18271808965064417631
7097593 13 17536859001733352147
7364860 26 18054790576804800967
7808743 9 18265615579675345400
8199 26 18337110167719094212

> <PUBCHEM_SHAPE_MULTIPOLES>
346.44
8.45
3.15
0.8
1.72
0.61
-0.02
-6.69
0.48
1.09
0.47
0.44
0.03
-0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.427

> <PUBCHEM_SHAPE_VOLUME>
192.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
