47491
  -OEChem-10191919413D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.6513   -2.3749    0.9345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5871   -0.5975   -1.5506 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853   -1.7428   -1.9605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3259    0.4777   -2.4946 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0868    0.8439   -0.9990 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3254    2.2767   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -1.1554   -0.9200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1452   -1.1104   -0.2828 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -1.6153    0.4437 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.6199   -0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453    0.1369    0.5450 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3213    0.1202   -0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770   -0.6525    0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    1.5091   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3553   -0.0365    2.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0216    2.1255    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -0.3548   -0.7475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    1.3526    2.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -0.6785    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5371   -1.1336    0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    0.9569    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -2.1087    1.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3034    3.1416   -0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254   -2.1605   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978    2.1439   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161   -0.6236    2.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1160    3.2069    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274    1.8325    2.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9802   -2.1002   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -2.1608    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3597   -3.1069    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5593   -1.8080    0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    3.1900    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    2.8342   -1.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267    4.1466   -0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 19  2  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  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
 18 28  1  0  0  0  0
 20 22  1  0  0  0  0
 22 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47491

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.62
11 -0.62
12 -0.01
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.87
18 -0.15
19 0.74
2 1.45
20 0.48
21 0.7
22 0.14
23 0.28
24 0.42
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.65
4 -0.65
5 -0.57
6 -0.36
7 -0.79
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 donor
3 10 11 21 cation
3 9 11 20 cation
6 12 13 14 15 16 18 rings
6 9 10 11 19 20 21 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>
9

> <PUBCHEM_CONFORMER_ID>
0000B98300000001

> <PUBCHEM_MMFF94_ENERGY>
42.5398

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.659

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 15769777923064358741
11045977 3 17894632526141847376
11370993 144 18187087204650822195
11405975 8 18408886217892231362
11545043 162 16515677806748919318
11552529 35 18193559097512032867
12107183 9 18193841435786998850
12403259 118 18201440246772783545
12596602 18 18333736849023555499
12616971 3 18342458132057325362
12633257 1 18335991886957705891
12788726 201 17629468955001764919
13583140 156 17968933085366987039
14251758 9 17489029241303070942
14739800 52 17487317473703304248
14950920 106 18260838080987023009
15003188 33 9943540565537761971
15021287 119 18411412878844324370
16989378 47 12325065121177610832
17844677 252 18335140882148147636
19078846 21 17775559862619728568
19377110 9 18199742712409519242
20739085 24 18261402130816289412
20775530 9 12326251644189269857
21065198 48 18410859892634729115
21864079 5 18201725084387308956
23559900 14 16371275646148971526
268830 7 18410290328589992552
27216 239 17988934349344631091
341906 21 16702300161314483632
3459 110 18187368765632568497
351380 3 12973900199212018921
38570 142 18120961613906919420
5104073 3 18411130347189608506
5924683 9 18410014368831786283
602551 16 15574719097093098072
633830 44 18273219694449648662
7495541 125 17894631436011470802
9981440 41 17489308517473069823

> <PUBCHEM_SHAPE_MULTIPOLES>
430.67
12.94
2.67
1.83
9.42
1.04
-0.36
-0.17
6.11
1.51
0.31
-2.81
-0.18
-1.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.15

> <PUBCHEM_SHAPE_VOLUME>
247.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$