20801202
  -OEChem-04252409033D

 66 70  0     0  0  0  0  0  0999 V2000
   -6.5298   -4.3104   -1.9788 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6543   -2.5279   -0.5221 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    2.1505    3.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648   -0.9165    0.9853 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -0.9603   -2.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5767    0.8780   -1.2379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5256    4.1298   -0.7077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715    2.6844    0.8618 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -0.5349    1.5960 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5157   -0.3216    1.6756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    3.8150    1.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    4.8932    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    3.3822    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1483    4.4824   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    3.0216    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    3.7904   -1.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7409    3.4758   -1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    4.9360   -2.9056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483    1.9111    1.8027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    0.7759    1.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5768   -1.3474    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9500    0.8189    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808   -0.5180    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -0.9999    2.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3804   -1.1038   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -2.7389    0.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6022   -1.2867    1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385   -2.4944   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216   -3.2974    0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436   -0.2858   -1.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155   -2.4999    1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552   -2.2134    0.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1342   -3.0836    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9223   -4.4089   -0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5071   -0.2575   -3.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0225   -4.9757   -0.9793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -4.0621   -1.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0814    4.2435    2.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    5.1177   -0.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    5.8204    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8001    2.5317    2.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    4.2059    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6541    3.6557   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1175    5.3549   -1.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    2.7945    0.5903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    2.1058   -0.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8926    2.8990   -2.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084    2.4118   -0.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1544    4.2389   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394    2.4949   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3883    3.4407   -2.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4777    5.9020   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2944    5.0024   -3.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057    4.7834   -3.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494    1.7194   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   -1.8993    3.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -0.2549    3.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969   -3.3761    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3079   -2.9801   -1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638   -4.3752    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823   -3.4389    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0283   -4.9634   -0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0003    0.6315   -3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397    0.0169   -3.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7392   -0.9229   -4.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640   -6.0030   -1.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 35  1  0  0  0  0
  6 30  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 48  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 24  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 26 58  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  2  0  0  0  0
 28 59  1  0  0  0  0
 29 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 36  1  0  0  0  0
 34 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 37  2  0  0  0  0
 36 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20801202

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.12
10 -0.41
11 0.3
14 0.27
15 0.27
16 0.27
19 0.71
2 -0.08
20 -0.24
21 -0.15
22 -0.15
24 0.44
25 0.09
26 -0.15
27 0.11
28 -0.15
29 -0.15
3 -0.57
30 0.63
31 -0.15
32 0.14
33 0.04
34 -0.15
35 0.28
36 -0.15
37 0.16
4 -0.02
48 0.37
5 -0.43
55 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
66 0.15
7 -0.81
8 -0.73
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 3 acceptor
1 6 acceptor
1 7 cation
1 8 donor
1 9 cation
3 16 17 18 hydrophobe
5 2 33 34 36 37 rings
5 4 10 27 31 32 rings
5 9 20 21 22 23 rings
6 21 23 25 26 28 29 rings
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
013D66B20000000C

> <PUBCHEM_MMFF94_ENERGY>
60.2404

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.989

> <PUBCHEM_SHAPE_FINGERPRINT>
10581848 197 11022458353247182028
11093857 51 17472677149476421129
11170278 133 17971173860717711365
12422481 6 8429728631426415328
13690498 29 18340787982469539078
14114206 34 18114189673749955539
14114211 80 18053953844720538505
15264996 19 18334294224309951773
15264996 74 18261408723760018124
15484559 13 17328003881776494795
15664445 248 17903901598475428451
15705408 1 17907012134034341871
15775530 1 18272080587766551104
15803439 3 17832152623432870716
16988056 13 17978787140461138503
16991981 162 18337677399454365991
18603816 31 14761265017472120838
20775438 99 17767076009377675261
21344244 181 17910955734239500323
21716022 299 17411641472364999475
21857420 4 17973138893774720909
21860390 5 17543333308770694713
23559900 14 17838331135894905163
24893989 43 17049576524451077005
3388396 114 17684120206557079748
4017518 198 16900743018200679802
4066623 53 18191012611433460652
4173938 77 18051413174054682447
4353968 344 18339377322979957734
437795 70 18410571825526777847
46194498 28 17761760064047366595
563151 97 17896909628784493998

> <PUBCHEM_SHAPE_MULTIPOLES>
723.76
12.44
9.08
2.83
3.94
7.34
-1.14
-14.14
-13.63
-15.59
-3.87
2.24
1.31
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1547.527

> <PUBCHEM_SHAPE_VOLUME>
407.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$