20801203
  -OEChem-05082417023D

 66 70  0     0  0  0  0  0  0999 V2000
   -5.2158    2.8859   -2.9801 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9830    2.2764   -1.1199 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -0.9475    3.2026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2662    4.1553    1.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4870   -1.8337   -1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    0.3883   -2.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1474   -3.0479   -0.3602 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0051   -2.1714    1.3408 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    0.1873    1.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    3.5450    1.9315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724   -2.6297    1.8645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3951   -1.6433    1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6206   -4.0203    1.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7844   -1.6859    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -3.9834   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5661   -3.0628   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9832   -4.4772   -2.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7070   -2.0739   -1.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1587   -1.3387    2.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1090   -0.9857    1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9342    0.2075    0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -1.7403    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9824   -0.9977    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3573    1.2534    2.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.1904    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0704   -1.2361   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4918    2.2337    1.7711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673   -0.2620   -0.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929    0.9319   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    1.9596    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938   -0.5007   -1.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103    3.2010    0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    3.5168   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    4.7714   -0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -2.1971   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6012    4.7140   -1.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621    3.4174   -1.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -2.6957    2.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.6213    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2766   -1.8912    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4472   -4.4349    1.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689   -4.7005    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282   -0.9949   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -1.2906   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -5.0128   -0.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1748   -3.7285   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -2.7644   -2.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7558   -2.4257    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6686   -4.9192   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280   -5.1468   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5065   -4.4686   -3.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1672   -2.2359   -2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3668   -1.0332   -1.9846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4994   -2.1888   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5580   -2.7243    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8551    0.8546    3.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2569    1.7467    2.8832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8759    2.1253    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059   -2.1669   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    1.6857   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9486    0.9977    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    5.6943   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0949    5.5838   -2.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3773   -1.8918   -3.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5071   -1.7401   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6897   -3.2845   -2.6394 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 31  1  0  0  0  0
  5 35  1  0  0  0  0
  6 31  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  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 55  1  0  0  0  0
 23 26  1  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 29  2  0  0  0  0
 25 58  1  0  0  0  0
 26 28  2  0  0  0  0
 26 59  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 32  2  0  0  0  0
 30 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 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  2  0  0  0  0
 36 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20801203

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <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 -0.15
26 -0.15
27 0.11
28 0.09
29 -0.15
3 -0.57
30 -0.15
31 0.63
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
63 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 30 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>
013D66B300000010

> <PUBCHEM_MMFF94_ENERGY>
59.3952

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.989

> <PUBCHEM_SHAPE_FINGERPRINT>
11103572 155 10591497062471912060
11410812 94 18334576829184755982
11477941 20 18191327033652886572
11607047 141 17324391956980955483
11621639 254 17751950088017815580
12422481 6 9366777572223029597
12788726 201 18115569527168500947
12977781 61 17915436360683534554
13165053 182 16951991641432579188
13690498 29 18410863161236775287
13761468 95 18267600004820881187
14114211 68 17973434409289782597
14114211 80 18055070961761963649
14289585 56 18270111439397310567
14930077 153 17751107827750966604
15264996 19 18189037739112233429
15803439 3 18049164358577642404
16993438 75 18271244919762701007
18603816 31 15840424757452123742
20775438 99 17911197772658201037
21033650 10 17895203211869666658
21304303 282 17603590720712804152
21860390 5 17542484477219954403
24771750 20 17399788307996209053
24893989 43 17336406148611241485
24941158 1 16555052572507828369
4066623 53 18118101792108981605
437795 70 18338786919020579783
46194498 28 17616811475958749011
5080951 261 18268723731569451938
5081480 168 18049735306235188667
5104073 3 9654162197201347230
58260988 114 13182456591661269652

> <PUBCHEM_SHAPE_MULTIPOLES>
723.76
14.49
7.27
3.09
21.17
3.11
-0.36
-7.75
-18.17
-14.78
-1.99
0.52
-0.46
3.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1547.713

> <PUBCHEM_SHAPE_VOLUME>
406.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$