860
  -OEChem-09042103193D

 50 49  0     0  0  0  0  0  0999 V2000
   -6.3371    1.4433   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2365   -0.5820    0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -2.4146    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -2.4855   -0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -1.0854   -0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087   -3.7854    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5665   -1.0359    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068   -3.8141   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    0.2658   -0.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903   -2.7496    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7003    0.3073    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8758   -1.8821   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7264   -0.8496    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4126    0.5326   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    1.5452    0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399    2.9293    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    3.3101    0.4242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    3.6145   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027    3.9822   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    2.7540   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -3.2395   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5378   -2.5659    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -2.3799   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450   -1.6284    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769   -0.9504   -1.4594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5524   -0.2585    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5805   -3.9121    1.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -4.6389   -0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935   -1.1595    1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1194   -1.8842   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3149   -3.8032   -1.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027   -4.7836    0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400    1.1137    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2539    0.3832   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -2.7001    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.9284   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6198   -0.9100    1.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7776   -1.0658    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    0.7097   -1.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    1.3746    1.7142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3969    3.6375    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    3.0213   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2687    1.4602    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041    3.3474    1.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261    3.5728   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    4.6888   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    4.5002    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    2.2217   -1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9391    3.0483   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077    2.0572    0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 43  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  3  0  0  0
 10 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  3  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  3  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
860

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
49
116
148
147
55
26
135
22
194
3
41
9
162
174
105
107
109
80
43
122
63
191
133
69
136
141
74
25
46
189
176
64
98
178
40
120
179
159
21
50
172
184
6
52
12
27
37
158
81
95
121
139
15
165
78
100
168
68
166
4
182
36
53
32
1
130
59
20
71
47
24
85
142
127
108
23
96
150
61
14
186
155
94
18
35
128
123
11
83
171
33
10
84
169
156
73
117
7
164
181
90
157
79
103
62
173
101
67
119
187
193
145
138
163
17
154
39
170
132
54
104
149
51
97
34
106
152
167
192
137
58
86
183
87
177
82
28
140
89
19
56
124
185
88
160
129
190
146
112
143
65
118
76
38
8
42
70
131
188
5
125
102
161
93
31
44
91
29
99
134
60
77
113
48
111
75
144
72
110
57
126
195
92
66
175
115
151
114
153
180
45
16
196
30

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.29
11 0.66
12 -0.29
13 0.28
14 -0.29
15 -0.29
16 0.28
17 -0.29
18 -0.29
19 0.14
2 -0.57
35 0.15
36 0.15
39 0.15
40 0.15
43 0.5
44 0.15
45 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
3

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000035C00000002

> <PUBCHEM_MMFF94_ENERGY>
3.4818

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
11273773 38 18191030204157776844
12038231 1 17906730298554209676
12717326 135 15793675731659997349
12925494 130 18337670918934356667
13122387 1 18050564046050023012
1361 2 18410572924389604905
14117953 113 18412824673338837694
14251764 75 18194125341905323240
14784336 7 17916295225346254745
14940714 1 9486825468837069804
15003188 8 18269263733586372480
15322535 138 17332512983394498400
15475509 84 17973997350426786106
15483637 11 17905607696760776932
155225 5 16681473525805753536
16760501 71 18410861001232547011
17093844 170 18341044229235367752
19930381 70 18410006637315159526
20621476 13 18338800117006661258
21585483 110 18336256886614189453
3014063 31 18410572843070121068
373842 8 18267299825267435981
4573279 73 17910667997855581495
532947 4 18411420639676083551

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
12.76
6.55
0.73
19.46
1.46
-0.02
1.93
-1.91
-5.96
0.53
-0.02
0.05
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.436

> <PUBCHEM_SHAPE_VOLUME>
248.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$