52356349
  -OEChem-04192411583D

 40 42  0     0  0  0  0  0  0999 V2000
    1.7394   -1.4614   -1.4545 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776    1.9023   -0.7624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2339   -0.3106   -0.3084 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.7475    1.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1907    0.6244   -1.2826 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995    2.3989    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -2.5182   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8506   -1.9661    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.3902   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957    2.2972   -0.0368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088    1.9941   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    2.0795   -0.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.7943   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7208    3.1071    1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4433    0.7065   -1.5292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6744    3.0053    1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2599   -3.7471   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -2.6711    1.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    3.4104    1.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936    0.0222   -1.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3884   -4.4243    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4248   -3.8951    1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031    0.7258   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090   -0.9367   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    1.4831   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8955    2.9403   -0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5750    3.4286    2.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0816    0.9577   -2.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7521    0.0023   -1.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6745    3.2439    1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -4.1662   -1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1539   -2.2666    2.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054    3.9615    2.8210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5224    0.7019   -2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7139   -0.8858   -2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702   -5.3771    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340   -4.4359    2.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2600   -0.2634   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695   -1.8676   -0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943   -1.1730    0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 23  3  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  2  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52356349

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 0.08
11 -0.15
12 -0.18
13 0.11
14 -0.15
15 0.28
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.28
21 -0.15
22 -0.15
23 0.49
24 0.28
25 0.15
26 0.15
27 0.15
3 -0.56
30 0.15
31 0.15
32 0.15
33 0.15
36 0.15
37 0.15
4 -0.57
5 -0.56
6 0.03
7 0.04
8 0.23
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 4 7 8 9 rings
6 6 10 11 14 16 19 rings
6 7 8 17 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
031EE4FD00000001

> <PUBCHEM_MMFF94_ENERGY>
71.285

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18120369024125244533
10119406 146 18268168474509372566
10316853 100 17974567198456302799
108634 29 17833532875576915334
11014199 57 17763173640847832011
11578080 2 16985178286987947674
12156800 1 17475475810148078243
12293681 4 18270127927871282942
12403259 327 14579929706753843794
12553582 1 18059277821576386861
12788726 201 18343590637929947796
13032168 30 18272094855442269992
13149001 5 18196371652587183100
13402501 40 18190746534405064395
13965767 371 15893621814342961440
14178342 30 18127115386739260512
14787075 74 18339926012333817509
17093844 170 17040896133304408287
17909252 39 17702110171023877678
19319366 153 16820568884564199406
20291156 8 15955856754071875482
21421861 104 18194405490037852449
21731516 1 16677542140253987752
22907989 373 17906776714429691892
23419403 2 17199953572748434576
23598288 3 15523506757475059620
238 59 18264748004818305487
238918 7 16900723806330585393
35225 105 16448655078286808027
4409770 3 18264789799250694158
563151 248 17198582215102046016

> <PUBCHEM_SHAPE_MULTIPOLES>
476.06
6.49
5.98
1.74
4.1
3.74
0.4
-1.33
-4.11
0.65
3.21
0.21
0.1
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
1012.278

> <PUBCHEM_SHAPE_VOLUME>
266.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$