3241895
  -OEChem-04262420123D

 34 36  0     0  0  0  0  0  0999 V2000
   -2.7038   -1.5079   -0.0889 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.5431   -1.1476 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067    4.2426   -0.0887 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2446   -2.1380    1.1023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9519   -2.0232   -1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0118   -0.2727    0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979   -1.1376   -1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9966   -1.6269    0.1540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484   -0.5493    0.2977 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9984   -4.0040    0.0804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0609    0.2010   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3760   -2.8128    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -2.4941    0.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -1.0872    0.4581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310    0.9198   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.8474    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    2.2852   -1.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619    2.2128    1.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6319    2.9316   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259   -0.3802   -0.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515    0.5512   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2600    1.4113    0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4862    2.1309    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2241    1.7571   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7720   -3.1816    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810    0.4389   -2.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    0.3078    2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918    2.8456   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    2.7168    2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4862   -4.8795    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979   -4.0953   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5340    1.5526    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8107    2.8846    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    2.1389   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3241895

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 1.29
10 -0.88
11 -0.01
12 -0.07
13 -0.15
14 0.35
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.08
20 0.81
21 -0.05
22 -0.15
23 -0.15
24 -0.11
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.19
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
4 -0.65
5 -0.65
6 -0.21
7 -0.57
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 cation
1 10 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
5 2 21 22 23 24 rings
5 8 9 12 13 14 rings
6 11 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
003177A700000001

> <PUBCHEM_MMFF94_ENERGY>
48.1018

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18265329701945511586
10411042 1 17617379927496517058
10498660 4 18410288077789986333
105312 117 18410858767791134508
10615611 76 17313682532672119204
10670039 82 18261962942023580140
10871710 139 18411694401065506607
10937287 8 18338231544872354351
11135609 187 18263910069932781717
11595378 159 17968083274764196048
12107183 9 18189600663222056010
12173636 292 18409449185062665975
12390115 104 18411710875927213488
12422481 6 17314220078125761564
12596602 18 16661200507163249488
12788726 201 18194102222065253043
13140716 1 18190177884492237755
13944108 23 17189259296770224472
13965767 371 17823976732299238100
14142880 1 18187641414715100415
14251757 17 18202002166045051392
14251764 38 18268429221367568756
14251764 75 18054514608356491921
14347329 18 18410292554000639840
14508225 48 17621588836833299359
14713325 29 18334584585041578803
14739800 52 18194941132847584992
14848178 5 9655286017373619288
14848178 96 18340201874004725056
15119646 57 17346325898929423073
15463212 79 18335132107308877387
15513586 35 17025174061551583844
15961568 22 17474660028719482568
16988056 13 16822759051655073285
16994733 274 16662304254224918397
19784866 34 18339360751714370785
20645477 56 18341339988788014554
20645477 70 16988019283759233486
21033650 10 18116173210776393374
21095088 737 18340472414258230029
21279426 13 18271253733921529462
21859007 373 18272923961046957696
21864079 5 18337105662018773883
22956985 138 16021994147883352963
23559900 14 18130509618416664350
283562 15 18336823191180122851
312425 83 17703508775072145932
469060 322 18042703839196754211
497634 4 16629690698370711775
508706 21 18269550701467733688
5104073 3 18259983760816400394
5252454 2 18340201882573560849
5283173 99 18342459274967155368
633830 44 18129382592251742677
7064713 232 18260270737456566324
7288768 16 17968383351365669457
7808743 9 18409166619090259616
9849439 229 18263638468547450105
9862522 239 17894619340592236108
9981440 41 18334571326577581163

> <PUBCHEM_SHAPE_MULTIPOLES>
455.91
12.37
4.29
1.2
17.33
0.03
0.18
-11.44
0.65
-5.11
-0.22
-0.23
-0.26
0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
974.507

> <PUBCHEM_SHAPE_VOLUME>
255.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$