3947
  -OEChem-04242420593D

 57 60  0     1  0  0  0  0  0999 V2000
   -8.3737    0.7588    1.4181 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -1.0006   -1.2657 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652   -0.0620   -0.7240 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    1.0171   -1.0932 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1675    0.5596   -1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    0.6009   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -1.3439   -0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -0.5145    2.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043   -0.7544    1.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5438    1.9237   -1.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0282    0.3835    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860   -1.7169    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    1.8944   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488    1.5104   -0.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9706   -2.2887   -1.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1464    1.0371    1.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327   -2.9905    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7176    0.9143   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6343    2.1608   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4224   -3.5521   -1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    1.9195    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019   -3.9030   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775    1.5014   -2.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -0.0570   -0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1877    0.1476   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797    0.7249    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2286   -0.2499   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6855    0.9154    1.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5343   -0.0593   -0.3856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7629    0.5234    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536    0.6299   -2.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3843   -0.0376   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113   -1.4666    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949   -0.0510    3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678    0.1742    1.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3211   -1.1840    2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2261    2.3773   -2.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    2.6281   -1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7750    1.5849    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    2.9206   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4084    1.7209   -1.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -2.0634   -2.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4005    0.8595    2.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -3.2792    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1532    1.9000    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2896    0.5128    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453    2.8410   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -4.2602   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7838    2.4105    1.6556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5750   -4.8842    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307    0.9105   -2.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6164    2.5413   -2.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5667    1.4379   -3.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    1.0215    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0649   -0.6994   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8487    1.3670    2.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3642   -0.3683   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 24  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 24  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 47  1  0  0  0  0
 20 22  2  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3947

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
11 -0.14
12 -0.14
13 0.27
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.33
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.27
24 0.42
25 0.09
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.18
4 -0.81
41 0.15
42 0.15
43 0.15
44 0.15
47 0.15
48 0.15
49 0.15
5 0.37
50 0.15
54 0.15
55 0.15
56 0.15
57 0.15
6 0.1
7 0.1
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 4 cation
6 25 26 27 28 29 30 rings
6 6 11 14 16 19 21 rings
6 7 12 15 17 20 22 rings
7 3 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
00000F6B00000002

> <PUBCHEM_MMFF94_ENERGY>
112.2779

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18263365794903072034
10165383 225 18272371992997455056
10674148 151 17846782936555475384
10816530 23 17912084160283938948
11421498 54 18130510742853843760
11720765 8 10591756610912491802
11828532 37 9511162080781892305
12166972 35 11241971482030195679
12422481 6 18113888343160079014
12596602 18 17775288261951958443
12778500 126 17274548598488058379
13533116 47 18059018272718821667
13540713 4 17971183729744981437
13751561 76 17822585918609723098
13835254 42 18269843008727186985
14251751 18 14707206621790754265
14294032 229 18055642952047004163
14347329 18 14620526575407310139
144659 39 17822295737918633643
14840074 17 18187639245271416708
14863182 85 18261401026851361110
14931854 50 12247410033063227760
15183329 4 13614249191317388097
15297060 5 18270961353532731394
15322687 12 13901904531488451532
15419008 42 17605820423420930751
16992610 120 18265063595480631652
19301679 30 17967824804355541509
1979834 28 18261116253144399447
20465049 17 13686295815829753692
20511986 3 18131064918906159669
21033648 29 14907887285116413057
21315763 178 18342175570976271277
21623969 137 17530682113090942057
221357 26 10952055541425413307
22224240 67 18340199786697955392
22956985 138 17607515835844179154
25222932 49 17168147892185493971
27425 322 17273961609892962032
3004659 81 13695879099343377675
3680242 22 17968090932364005850
394071 54 18335148579125453913
427121 178 18272646862050668462
4340502 62 18411421721675454797
460360 51 17314795097011540613
5104073 3 17822847559939143353
58260988 647 17773896207607556750

> <PUBCHEM_SHAPE_MULTIPOLES>
603.42
16.47
3.15
2.16
30.85
3.71
0.15
-9.82
8.63
-4.09
-0.75
-0.88
-0.28
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1292.757

> <PUBCHEM_SHAPE_VOLUME>
332.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$