6761
  -OEChem-04242400133D

 51 54  0     0  0  0  0  0  0999 V2000
   -5.7772   -2.8384   -0.8726 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    2.0339    1.4770 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    0.9078   -0.2849 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6166   -1.1926    0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911    0.0594   -0.6726 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8571   -1.1003   -0.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336   -0.9931    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656   -1.5854   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457   -0.0255    1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331   -2.1865   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3178   -0.6797    1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3257   -1.7673    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995   -2.1768   -0.3616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -1.0416   -1.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -0.2865    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8047   -0.1952   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8290    1.3112   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4090    0.6433    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.2991    0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5787   -1.2697   -0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    1.6410   -1.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    0.3904    1.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818    3.5416    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8779   -1.5136   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840    2.8794   -1.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4453   -0.6846    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4754    3.8294   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373   -1.8045    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3677   -2.3595   -1.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -0.8118   -1.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4339    0.8742    0.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649    0.3155    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9444   -2.5362   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -3.0657    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -1.4831    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6996    0.0767    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4642   -2.6451    1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -1.0419    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319   -3.0083   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4322   -2.6090    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -1.4037   -2.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1782   -0.7824   -1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   -0.7336   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8334   -2.0878    0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -1.9376   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.9866   -2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776    1.0308    1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8895    4.3008    1.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965    3.1015   -2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4535   -0.8580    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    4.7932   -0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 43  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6761

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 0.27
11 0.27
12 0.27
14 0.37
15 0.57
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.2
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.18
25 -0.15
26 -0.15
27 -0.15
3 -0.57
4 -0.81
43 0.37
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
6 -0.8
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 cation
1 5 cation
1 6 donor
6 16 18 20 22 24 26 rings
6 17 19 21 23 25 27 rings
6 2 5 16 17 18 19 rings
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
00001A6900000003

> <PUBCHEM_MMFF94_ENERGY>
77.1472

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18048587124095938883
10165383 225 17632295631961149066
10369192 42 17203321218277413862
10498660 4 18190452766994290084
10670039 82 18263373508421047974
1100329 8 18264490766152648595
11135609 187 17971480843136311052
11595378 159 18189321386930841234
12156800 1 16341211729448793296
12166972 35 17530685411989725134
12623949 98 17560812004257300351
12788726 201 18188202105098966800
13004483 165 17901659381202700747
13782708 43 17775284928847191790
14347332 77 18191299387027867234
14394314 77 18339652221123112664
14400156 266 18271536325268555789
144659 178 17913761997226084143
14784336 7 17983862469214267257
14787075 74 18114181955772598426
14840074 17 18408611357017638600
14955137 171 18340207504622096771
15575132 122 18260268508384220828
15927050 60 17547293762375426236
17980427 23 17988646277377463469
1813 80 18334008397914086973
18222031 100 18336533993498357371
18336668 15 18187367648893599197
18393751 57 17982986107402766434
20642791 178 18335998527383586917
21421861 104 18267612211503389689
23559900 14 18339632469337846195
25019877 29 17632295709513472942
392239 28 18334863770942599640
4098825 35 18129953274301941806
469060 322 18261114024140996576
5283173 99 11169922692295773455
6287921 2 18271813380333001862
9996256 80 18341332193881535442

> <PUBCHEM_SHAPE_MULTIPOLES>
540.55
12.46
3.82
1.37
8.22
3.22
0.11
-8.87
1.22
-1.32
-0.84
-0.23
0.31
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1136.963

> <PUBCHEM_SHAPE_VOLUME>
304.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$