6992569
  -OEChem-10101916043D

 38 37  0     1  0  0  0  0  0999 V2000
    3.2094    0.3799   -0.4137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154    0.2553   -1.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -0.4533    1.1413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5647    0.5425    1.2060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176   -0.9700   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530    1.2831   -0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1929    0.1367    0.1594 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1962   -0.5607    0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933    1.4918    0.1812 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4959   -0.2999    1.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4472   -0.3438   -0.8243 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468   -1.9720   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1095    0.5581   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -0.7213   -0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6198    2.9413    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    0.3285    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8709   -2.1844   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5830   -0.4118    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    1.2284    1.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    0.7721    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -0.8068    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -0.6583    2.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2238   -0.4840   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8152    0.6832   -0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2532   -1.0307   -0.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661   -2.0690   -1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4578   -2.7085   -0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -2.2890    0.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159   -0.5180   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4849    1.8335   -1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019    3.2380   -1.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6390    3.0967    0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502    3.6133    0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    0.4356    1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6359   -2.8441   -0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9127   -2.4300   -0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7870   -2.4171    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4593    0.7137    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  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 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  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 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  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 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6992569

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
142
5
95
49
147
161
77
118
204
193
151
145
3
119
160
92
169
51
168
52
62
186
174
47
18
102
126
73
136
211
199
67
64
124
196
91
30
9
76
129
39
99
53
23
188
69
143
32
104
202
190
110
57
20
185
153
146
78
26
22
165
148
192
137
158
176
82
133
87
84
4
152
175
141
101
19
125
29
132
42
45
33
209
157
115
100
70
79
37
90
103
208
173
198
210
16
55
163
134
96
155
74
207
13
71
114
93
128
38
127
48
187
177
178
154
180
94
8
14
15
172
63
109
72
97
7
10
123
162
167
194
34
83
130
189
117
182
68
89
139
6
179
112
201
11
60
58
27
54
44
81
2
206
200
46
111
195
107
31
41
85
56
150
166
203
50
65
140
108
75
59
113
106
80
149
17
181
24
116
25
170
159
135
61
197
43
191
121
120
171
184
21
156
105
35
164
131
86
144
40
36
183
28
122
138
98
205
88
66
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
13 0.57
14 0.36
16 0.78
18 0.66
2 -0.57
3 -0.57
30 0.37
34 0.37
38 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.73
8 0.28
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 18 anion
4 8 10 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006AB2B900000001

> <PUBCHEM_MMFF94_ENERGY>
38.517

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 9583512097646536558
12119455 92 11743840248534307633
12507557 5 13182735970409168059
12553582 1 18410000048745741118
12596602 18 16845570945814186131
12714826 92 17967801739631725221
12788726 201 18261955146083080896
12841375 25 18408038532839458276
12916748 109 8574713520008283406
13533116 47 18052535766978637903
14123255 52 9295289439028939740
14178342 30 18119797020565158784
14252887 29 18343585131512887810
15375462 189 18113891667501780699
15527383 91 18201998862808959944
15537594 2 18259985976524048714
15885798 251 18410856559872242441
17834072 8 18041270016221096527
1813 80 17894918416350232997
19141452 34 18272650177596830383
19784866 135 18340482257816785945
200 152 17749106673485545632
20281475 54 18336546139607607965
20374829 77 17967807267275649435
20388580 30 18113621213474734508
204376 136 10447930581261554877
20645477 70 18188767370176845319
20671657 53 16950281810408835204
20871999 31 16370716011836313637
21150785 3 10881675859163896099
212847 35 11167940269194997114
212916 134 8862660145330828476
21499 59 9511467714733163665
22950370 63 18410579491352356702
23227448 37 8141499315793437595
23557571 272 18272378520978545100
23559900 14 18339919449618670041
238078 22 18262244412298965642
2838139 119 10735878339727335691
2871803 45 18114179705489401098
3004659 81 18113900476796176758
314173 41 18334576879679922922
314173 85 18342170068279321464
328317 168 8718825388169351991
351380 180 8862942766779099934
351380 3 18260265248356271858
4325135 7 18114183064649458684
465052 167 18341620355763292359
83771 10 18334292071792844309
8863177 126 17679315310784298843

> <PUBCHEM_SHAPE_MULTIPOLES>
331.12
11.65
2.05
1.08
0.57
0.74
-0.04
-5.58
-1.2
0.75
0.09
-0.47
0.01
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.099

> <PUBCHEM_SHAPE_VOLUME>
199.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$