3062316
  -OEChem-08092309063D

 59 62  0     0  0  0  0  0  0999 V2000
    6.7400   -0.1413   -2.7242 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9410   -1.5807    0.2677 S   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4327   -1.4393    0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907   -2.1261    0.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9370   -0.7641   -0.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    0.1302   -0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7481    2.0068   -0.1943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.6695    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5039   -0.5325    0.2677 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3474    0.9312    0.1244 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5775    0.0920    0.0598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236   -1.6475   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5427    0.0955    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.8381   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3376    0.9635    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1218   -1.5484   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412    0.6591   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3022   -0.6364    0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648   -0.2159    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.3451    0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    2.4311   -0.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2524    3.9011   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8349   -0.2729    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312   -0.4560    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -0.0402   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240    0.8248    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7118   -0.0527    1.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808   -0.9105    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -0.1538   -1.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0997   -0.1821    1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0499    0.0689    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0043   -0.2832   -1.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7460   -0.2973   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1141   -2.2874   -1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5601   -2.3083    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3062   -0.5062    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3289    0.8019    1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7949   -0.3020   -2.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7743   -1.5382   -1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6187    1.6974   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0255    1.5178    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9353   -2.2091    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3963   -2.2068   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1566    0.0177    1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5548   -0.0189   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0145   -1.2856    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2131   -1.9614    1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -1.5056    0.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    4.4440    0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4090    4.2142   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2353    4.1760    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    1.7376    0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2739    1.0598   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932   -0.1958    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7807    0.1281    3.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4144   -0.8018    2.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4418    0.9786    2.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5237   -0.3741   -2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8267   -0.3983   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 47  1  0  0  0  0
  4 28  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 21  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 48  1  0  0  0  0
 10 23  2  0  0  0  0
 10 26  1  0  0  0  0
 11 25  1  0  0  0  0
 11 28  1  0  0  0  0
 11 53  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  2  0  0  0  0
 25 29  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3062316

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
151
180
145
163
50
72
57
56
79
185
87
97
113
62
101
43
128
210
111
162
58
179
78
108
167
143
212
156
28
91
165
223
118
89
181
37
42
166
202
94
136
22
224
209
75
198
226
30
141
170
52
84
119
207
49
139
153
73
196
211
188
183
124
147
60
133
225
137
46
131
135
171
150
125
206
120
189
184
85
98
92
123
216
193
66
59
53
154
44
70
115
194
149
221
220
213
144
215
24
191
96
41
159
172
40
116
86
32
69
208
47
138
122
51
186
218
71
201
21
217
80
54
177
63
192
106
110
178
129
214
112
219
39
204
48
197
142
45
38
203
34
82
68
173
195
199
76
176
146
14
26
83
168
105
148
88
104
205
155
152
16
130
77
95
64
107
33
23
200
99
102
158
169
174
175
65
190
126
18
100
19
29
114
134
93
160
127
140
8
6
222
164
67
61
81
31
20
109
182
187
11
55
12
103
90
132
121
9
10
5
36
13
27
17
157
74
15
25
2
161
117
3
35
4
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 -0.57
11 -0.55
12 0.27
13 0.27
14 0.37
15 0.37
16 0.27
17 0.41
18 0.28
19 -0.15
2 -0.08
20 0.41
21 0.48
22 0.14
23 0.46
24 -0.05
25 0.12
26 0.08
27 -0.14
28 0.71
29 0.18
3 -0.68
30 -0.15
31 0.14
32 -0.15
33 -0.15
4 -0.57
46 0.15
47 0.4
48 0.4
5 -0.81
52 0.15
53 0.37
54 0.15
58 0.15
59 0.15
6 -0.84
7 -0.62
8 -0.62
9 -0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 11 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 9 donor
3 6 7 17 cation
3 7 8 21 cation
3 9 10 23 cation
5 2 10 23 24 26 rings
6 25 27 29 30 32 33 rings
6 5 6 12 13 14 15 rings
6 7 8 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
11

> <PUBCHEM_CONFORMER_ID>
002EBA2C00000001

> <PUBCHEM_MMFF94_ENERGY>
114.0313

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.099

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18410012139759148417
10162869 55 17095524003105301100
11315181 36 16877950429433382233
12082328 90 16773519876047514232
12089408 11 17967251967059999888
14118638 360 18335701586108090442
14251764 18 17967250880401391672
14251764 46 17167861972207658139
14344974 52 13551478094579774719
15061470 23 16225760818620711903
15131766 46 15432033386472966702
15183329 4 18187368710505089764
15328684 2 17751064839640053544
15347591 1 18121497951656885430
15419008 47 17917703587998940424
15461852 350 18333732399226478780
15510794 2 16774080682991668167
16120349 18 16008750221705537478
16992752 21 18410295796700844109
18335252 98 18343019973614174878
18608769 82 18343578555622642946
19315958 150 15841559574011688687
20105231 36 17847065471450060110
21130935 74 18198059179465963162
21150785 3 17821447958597723142
21267235 1 18412263948210331909
21403212 168 10375875169472941877
22164985 6 17749104534402090895
232437 2 18411138038927662163
23729398 52 18118129302055988709
3044373 193 17704355494559681636
3092352 35 18113616769460261562
335507 130 18413388743629844549
34797466 226 17561361786752880120
3552219 110 17846223275982787201
4017518 198 17346595280169785415
54039377 194 18334858347042632391
67123 10 18410856568229737163
9663363 56 18410008841772650879
9962374 69 18334853970011826637

> <PUBCHEM_SHAPE_MULTIPOLES>
638.24
38.82
2.05
1.36
21.85
1.97
0.25
-15.85
-1.28
3.78
0.21
-4.03
-0.12
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1338.023

> <PUBCHEM_SHAPE_VOLUME>
363.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
