5315
  -OEChem-04192407173D

 36 37  0     0  0  0  0  0  0999 V2000
    3.1118   -0.8492   -0.6719 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.5234    1.9077 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -2.2279   -0.5936 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687   -0.0723   -1.8784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4391    1.1828   -0.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3679    1.4951   -0.1132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7675   -0.4015    0.9861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -0.7825    0.3036 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6877    0.0073    0.7029 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    1.1130   -0.5187 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.8296   -0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427   -0.7986    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -1.8608    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120    0.2170   -0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -1.8452    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7639    0.2325   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0666   -0.1653    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6553    0.1737   -0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0594    0.8924   -0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    0.5678    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4668    0.5744    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    1.3106    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    1.5431   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792   -2.6822    0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586    1.0338   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0399   -2.6524    1.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    1.0766   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3360   -1.1477   -0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0743   -0.2420    1.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -1.5681    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391   -0.4458    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0539    0.9581   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7890    1.8714    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2818    1.5579    1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.0267   -1.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2780    1.2803    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6 21  1  0  0  0  0
  6 36  1  0  0  0  0
  7 21  2  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5315

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.45
10 -0.57
11 -0.01
12 0.12
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.06
18 0.57
19 0.06
2 -0.08
20 0.52
21 0.66
22 -0.11
23 0.08
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
30 0.37
31 0.42
34 0.15
35 0.15
36 0.5
4 -0.65
5 -0.57
6 -0.65
7 -0.57
8 -0.55
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 6 7 21 anion
5 2 10 20 22 23 rings
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000014C300000001

> <PUBCHEM_MMFF94_ENERGY>
33.9294

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.904

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967253108946190241
106641 1 17530684341920479785
10666366 153 9799695875166794507
11315181 36 17847063273718683097
11524674 6 13551192195428593177
11638347 137 16877939417263485480
11724838 91 18040997375406882215
125118 31 18341333284586801625
12838862 33 18114169836355902253
13533116 47 18130508522603768510
13540713 4 17243279535703150943
13668630 136 9223228546857003129
13885169 127 11458412536607636303
14123256 10 16917068862568449985
14216079 64 8142090861744779633
14251757 52 17060339604698188985
14251764 18 17530965808507475351
14461889 52 18261398870693739811
15048467 5 18273495680093871842
15183329 4 11815902266388271141
15690457 1 13767927944759699361
15706992 2 18271817855420308568
16994733 274 17917715660993045857
17980427 23 18115303522669415414
18335252 114 16200148807400533072
18335252 98 18059860597373386591
20157964 124 18202284680477706630
2026 5 8213604202471604064
20554085 129 18343012298692318322
20735858 18 17821728338531794539
21130935 74 18261959540531288323
21150785 3 14836405839266089793
21521721 280 18131355193965144763
21792934 111 17968372343237875949
221357 26 15123513618905104832
22149856 69 18189918443546639913
22224240 67 18113898273525615107
23035841 295 9799692602037698093
23576562 1 14907314487183284193
246663 6 8214144066494890457
34797466 226 17275110504896120485
4072396 5 17530966873443450702
4093350 32 17489312953451081020
4340502 62 18113616776974061978
445580 37 13470418742984595691
465052 167 10953739989371375888
5104073 3 17823975633088440305
5283156 175 13470696923589189788
5758199 1 18412827980368762067
59682541 35 18260268585814704689
59682541 52 16702315533798969644
6025842 7 16916792851507695086
6438161 24 10519990340311056028

> <PUBCHEM_SHAPE_MULTIPOLES>
436.74
22.97
1.66
1.19
23.23
0.54
0.08
-14.48
5.97
-0.97
0
-1.62
-0.07
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.874

> <PUBCHEM_SHAPE_VOLUME>
250.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$