22885096
  -OEChem-06042102493D

 38 37  0     1  0  0  0  0  0999 V2000
    2.7245   -1.8210    1.7278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0020   -0.6373   -1.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4919   -1.5980    0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379    0.3875    2.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5969    1.6133    0.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -0.5723    0.1537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0299   -0.7090   -1.0206 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    0.8534   -0.5749 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3993   -0.5724   -0.3245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6773    1.7497    0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3992    1.4761   -1.8660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -0.5868    0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -0.6225   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -0.6052   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3075    3.1321    0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -1.3698    0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9129   -0.6778   -0.0732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1042    0.5601    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.7808   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4072   -1.1294   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    1.8812    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    1.2644    1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4941    0.7797   -2.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9569    2.3792   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    1.7526   -1.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8813   -0.5369    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3709    0.3233    0.6862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3797   -1.4516    0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159   -1.4954   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673    0.2635   -1.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3816    3.0607    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    3.7274   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    3.6761    1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9641   -1.5711    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410   -1.5243   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9054   -0.8287   -0.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -2.3315    2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    1.1951    2.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 37  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 18  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22885096

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
12 0.06
14 0.57
16 0.66
17 0.33
18 0.66
2 -0.57
26 0.37
3 -0.57
35 0.36
36 0.36
37 0.5
38 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 11 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 1 3 16 anion
3 4 5 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
015D32E800000001

> <PUBCHEM_MMFF94_ENERGY>
21.5153

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18336258055051203688
10498660 4 17632585963260800569
11089746 13 18263353716784557717
11552529 35 17751101278094561019
12507557 5 18272647914022250601
12616971 3 18272093781953017147
12633257 1 18129669595374064065
12670546 56 18409161121679501917
13533116 47 18260547831877812627
13583140 156 18336549438242711603
13590594 115 18339085874440832520
13675066 3 16732706056201447023
14178342 30 17899694854107501082
14252887 29 16008753523886476750
14289901 80 17895481431097298359
14739800 52 17416105395342965824
15527383 91 18260825978122467062
18186145 218 18040434386703796623
19078846 21 18271808982139038192
20645477 70 17894904122762966127
21033648 29 17458613524126679669
21503847 285 18411139121554527656
21864079 5 18059869375906536681
23532345 12 18060698368723547498
23557571 272 15985103020035581955
23559900 14 15647052646721774870
239999 70 14201411481778243886
268830 7 18413105070036332629
474 4 18120933068994957476
5104073 3 18409452501114580779
5281201 14 16486713423219912045
58051976 378 11383822775527232470
5895379 119 16988298481749435528
633830 44 18131075939243608559
7615 1 17987782124749892103
88987 49 16414904391945430158
9971528 1 18129944473360051094

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
10.18
2.24
1.55
9.77
1.38
0.1
1.34
-1.79
-3.19
-0.65
0.04
0.02
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
639.659

> <PUBCHEM_SHAPE_VOLUME>
199.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
