6918649
  -OEChem-04232413243D

 49 51  0     0  0  0  0  0  0999 V2000
    1.3322    1.9868    3.2333 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3926    3.9906   -1.7646 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -1.7091   -1.7695 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737   -1.9689    1.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326   -3.0511   -1.8691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.9790   -2.9859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -0.4345    1.9348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.1360   -0.2804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3413    2.3114   -0.5442 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1063   -0.7515   -0.7843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472    0.9618    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    0.7704   -1.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317    1.5869    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    1.4039   -1.6654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5250   -0.8451   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.8089   -0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6601   -1.8951    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6354   -1.7804   -0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -2.8664    0.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4789   -2.8091    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    0.5010   -0.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    0.5978    1.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8762   -2.7145    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750    1.5087   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    1.7860    1.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221    2.6968   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    2.8356    0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -0.4601    2.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    1.7531    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.4012    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.0318   -2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9505    1.5410   -1.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    0.8111    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4139    2.2827    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    1.9623   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    0.6230   -1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2772    2.7078   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2219   -0.0107   -1.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -3.6691    1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -3.5713    0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670   -1.2694   -0.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5962   -3.7628    0.9278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -2.2872    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -2.6662    1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    1.4055   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0017    3.7623    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9109    0.3596    3.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3971    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -1.4064    3.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 21  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6918649

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.76
11 0.37
12 0.37
13 0.27
14 0.27
15 0.1
16 -0.15
17 0.08
18 -0.01
19 -0.15
2 -0.18
20 -0.15
21 0.2
22 0.08
23 0.28
24 -0.15
25 0.18
26 0.18
27 -0.15
28 0.28
3 1.45
37 0.36
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.42
45 0.15
46 0.15
5 -0.65
6 -0.65
7 -0.36
8 -0.84
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 9 cation
1 9 donor
6 15 16 17 18 19 20 rings
6 21 22 24 25 26 27 rings
6 8 9 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006991F900000001

> <PUBCHEM_MMFF94_ENERGY>
95.9111

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.842

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17480613832253443416
11595378 159 17458638847485952427
12107698 1 17972029516427600584
12156800 1 13706611766991047069
12633257 1 18113889434240151305
128993 33 18119255201160139825
13134695 92 17631455575054812454
13140716 1 18335975450102319089
13583140 156 14346086317320549343
14251751 93 17830180464962092620
14713325 29 17397290677001739244
15210252 30 17899152524150209068
17093844 170 18266458694318757180
17349148 13 17749658671789580543
17921350 177 17967531259491964069
17974551 9 18043503145089409642
18981168 100 18342748450329591355
20600515 1 18265905661650083196
20691752 17 17976263430589622417
23559900 14 18337686294632511223
238 59 17988639739719677733
24893992 56 18118973482425516617
25222932 49 16741153844382467163
350125 39 18265067996681866503
3797600 57 17033034607511433992
474 4 18338789036244388309
57527452 28 14590099394562422092
57527573 199 17846213319990041480
7097593 13 17749935739501786378
8509985 295 17896867777472927849
9981440 41 17556547131780773129

> <PUBCHEM_SHAPE_MULTIPOLES>
545.4
6.77
4.32
2.7
6.25
0.69
-0.6
1.8
-1.01
-0.08
0.96
-2.11
0.27
1.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.205

> <PUBCHEM_SHAPE_VOLUME>
315.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$