17373285
  -OEChem-04262407563D

 34 34  0     0  0  0  0  0  0999 V2000
    4.1535    0.6093   -0.8490 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4133    1.4079    0.9609 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0647    2.3168   -1.1233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419   -0.6335    0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5060    1.0013    0.7162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.5195    0.8512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -1.6891    0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -1.9277   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -0.6869   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0933   -1.9066    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.8749   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0034   -0.4148    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9356   -2.3522   -1.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7176    1.5395   -0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970    1.4624   -0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6933   -1.8334    1.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939    0.7126    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1652   -2.5959    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4942   -1.4632    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8462   -2.7110   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5413   -1.0227   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8962   -2.1019   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255   -2.7759    0.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3248   -1.1196    0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6704   -0.9105    0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1824   -1.5634   -1.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4460   -3.2546   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -2.5697   -2.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7381    2.5267   -1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044   -1.0049    1.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2227   -2.7626    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -1.6867    2.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2078    0.3415    1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8401    2.5203    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17373285

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 0.18
11 -0.09
12 -0.15
14 -0.11
15 0.72
17 0.5
2 -0.38
24 0.15
25 0.37
29 0.15
3 -0.57
33 0.37
34 0.37
4 -0.73
5 -0.43
6 -0.43
7 0.3
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 13 hydrophobe
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
5 1 9 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0109186500000002

> <PUBCHEM_MMFF94_ENERGY>
16.7795

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.169

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411984663308278771
10616163 171 18272100417266377119
11159736 12 18409444791184261562
12346177 29 18272368664107604837
12410352 35 18411980260608188486
12523318 42 17846489314456184331
12553582 1 17895755093460225162
12633257 1 17845947246702373481
13167823 11 18411991277135700321
13583140 156 16128366043919406626
13887833 79 14201392742804367626
14576447 43 18336551637192055566
14787075 74 17628078115842436488
15342816 4 18338245950277087604
15537594 2 18263103083493135226
17977361 122 18342453759897299167
18186145 218 15936415558483559656
19032999 76 17415815102482196871
19141452 34 18339365158667269105
20281475 54 18408324375987728456
20291156 8 18270965777201118975
20621476 51 18202274814589999735
20626108 58 18411693318201134506
20645477 70 17240491303585901504
20775530 9 17623839528682559791
21054139 6 18192438682937095828
21315759 227 17752490020830060219
22485316 2 18408611352749058032
22646028 28 18411703213805829647
23402539 116 18186524315075161460
23503953 91 18271810068776242376
235170 7 15140971663903638786
23559900 14 17560536022870340332
351380 3 18270691981446897303
46194498 28 16371854143731244887
5104073 3 18410583885141026081
559249 180 18338796711424636867
602551 16 17346322639106955638
633830 44 16950572072899507345
7064713 232 17988646237884150091
76465 3 18186796942545628826
85463 6 18201706371183158231
90127 26 14548744967208895034

> <PUBCHEM_SHAPE_MULTIPOLES>
336.74
10.53
2.74
1.42
0.48
0.7
0.11
5.05
-1.76
-1.23
0.53
-0.09
0.5
-3.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.748

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$