3689413
  -OEChem-05052410463D

 53 55  0     1  0  0  0  0  0999 V2000
   -2.2364    3.8657    1.2533 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8683   -0.7219   -2.9964 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2579   -1.3627    2.9562 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8523   -0.1872   -1.4787 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    3.3521    0.3837 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    0.7560   -1.2520 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4984    0.9866    0.5262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -1.8602   -0.1104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1744   -0.2456    0.8462 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8247   -1.2804    1.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9195   -0.7435   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.9219    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242   -2.4933   -1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0025   -2.5006   -0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    2.2723    0.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -2.2264    0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5749   -1.1141   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1929    0.2174   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8929    1.5648    0.7723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -3.0295    1.3379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393    2.2334    1.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.1560   -1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125    1.5034    0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -2.6668    2.6666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225    0.7990   -0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5373   -0.4867    0.6800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -0.4594   -1.6591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0662    0.7951    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6701    0.8225   -1.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6325    1.4497   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6208   -0.3176   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -0.0966    1.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682   -3.5249   -1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3822   -2.0058   -2.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6806   -2.2692    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5738   -3.0450   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1438   -3.0597    0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441   -2.3751   -0.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321   -0.2685   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.1102    1.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9646   -3.8361    0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5455    1.8460    2.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771    1.6342    0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9937    2.0057    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -3.1060    3.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990   -0.9847    1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1742   -0.9368   -2.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0351    1.2842    1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1101    1.3328   -2.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427    2.4483   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6019   -0.2599   -1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1715   -1.2864   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7551   -0.2263    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  5 15  2  0  0  0  0
  6 25  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 26  2  0  0  0  0
 17 27  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3689413

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.29
10 -0.14
11 0.57
12 0.12
13 0.3
14 0.14
15 0.57
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.18
20 -0.15
21 0.35
22 0.18
23 -0.15
24 -0.11
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.08
30 -0.15
31 0.28
35 0.37
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
6 -0.36
7 -0.48
8 -0.73
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
5 3 10 16 20 24 rings
6 12 18 19 22 23 25 rings
6 17 26 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00384BC500000001

> <PUBCHEM_MMFF94_ENERGY>
107.4713

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18411990139302313204
10369192 42 16443355316029008398
10759866 29 18187923928989552337
10906281 52 18051424156238403464
11135609 187 18040437733211216780
11421498 54 18040154015676183897
11578080 2 17314501526958323757
12035759 4 18411702075518014779
12422481 6 17314763300877634770
12553582 1 18343862204644031553
12788726 201 18272368625141676137
133893 2 17241322457225454914
13583140 156 18187926235835513371
13947920 75 18273497853437020528
14790565 3 18116991302392212501
15183329 4 18272371974989385215
15297060 5 17775295915557384561
15328829 1 18188202101115333362
15420108 30 17906743505315732536
1601671 61 18335693970751129869
19311894 1 18198909287075664171
21033648 29 16486966332833457899
21421861 104 18188759561773502770
22393880 68 18341042038569794935
23559900 14 17561082522903514163
25147074 1 18191866725851848320
266924 1 18335137532163340850
460360 51 17970893480471831269
46194498 28 17841435031592179215
469060 322 17676499336629960469
513532 50 17773857844015188683
59755656 215 18412548691483030078
59755656 520 17676774253069991866
6086070 43 18268125691680234159
7226269 152 18411423933578668829

> <PUBCHEM_SHAPE_MULTIPOLES>
617.98
12.56
3.55
2.35
3.73
0.95
-0.19
1.35
6.92
1.1
-1.96
-1.83
-1.16
-2.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1284.276

> <PUBCHEM_SHAPE_VOLUME>
353.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$