1664406
  -OEChem-05241317353D

 47 49  0     0  0  0  0  0  0999 V2000
    1.3685    2.4272    2.6257 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.3012   -1.7194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    1.9650    2.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6741   -2.3778   -0.1463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3835   -1.7299    1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2586    1.2538   -0.3125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    1.0172    0.1377 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993    1.3129    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1466    0.8159   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    2.3614   -1.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162    0.6786   -0.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109    1.7533    1.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.1375   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503    1.5924    1.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1543   -0.5787    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1435    1.8635   -2.5177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3761    1.6277   -0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066   -1.1331   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5060    0.3586   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520   -0.8865   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6738    1.3198   -1.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2117    0.0627   -1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -1.5938    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653   -2.2188    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3647   -0.7272    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442   -2.0159    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786   -3.4166    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1688   -4.1704   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194    3.1371   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    2.8659   -0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084    1.1960   -2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    1.3357   -2.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3887    2.7161   -3.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9672    2.6105   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -1.3269   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    1.3423   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8825   -1.8627   -0.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2653    2.0587   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2221   -0.1769   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0602   -3.2223    0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4382   -0.5693    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5127   -2.8612    0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1434   -2.9736    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258   -4.1003    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -4.9646   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8939   -4.6149   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4559   -3.4927   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  2  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 16  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 23  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  1  0  0  0  0
 18 35  1  0  0  0  0
 19 25  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1664406

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.14
10 0.37
11 0.12
12 0.15
13 0.1
14 0.62
15 0.09
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 0.63
24 -0.15
25 -0.15
26 -0.15
27 0.28
3 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
5 -0.57
6 -0.57
7 -0.24
8 0.11
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 acceptor
1 6 cation
5 7 8 9 12 14 rings
6 11 15 17 20 21 22 rings
6 13 18 19 24 25 26 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>
0019659600000001

> <PUBCHEM_MMFF94_ENERGY>
113.3265

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 15535559251783844176
10366900 7 17632577150156389386
10759866 29 18116727394337450086
107951 10 17385723578354192291
11370993 70 18333445443660436863
11578080 2 18195243549241402489
12160290 23 17270915786369369760
12363563 72 17561367274787687088
12553582 1 17845114993524701272
12633257 1 17915761935656283835
12788726 201 17988936552009031664
13402501 40 18335979783529245887
13583140 156 17914328228438949744
14028597 1 17988651727675047499
14115302 16 18410009961825737412
14787075 74 18201429259935308006
15163728 17 15938630950740477911
15420108 30 16111776307326069288
17349148 13 18201723920524920860
20775438 99 16978104050645282591
20832881 197 18131062715376927129
23558518 356 17913791426087852589
23559900 14 18336818783831325688
27425 322 16226335914272102141
3004659 81 18333726893162651590
3298306 158 18337943498770196167
340366 18 17894914031183349108
3633792 109 18338508656131170317
392239 28 18059567062370485538
46194498 28 17603304868863939724
463206 1 18130213948061227479
484989 97 18337387257825171127
5265222 85 18335147530699448254
57527585 103 17611503772680932595
59755656 215 18187353300215036695
633830 44 15936691574699450396
6669772 16 17842810456134564683
9709674 26 18187366583683667567

> <PUBCHEM_SHAPE_MULTIPOLES>
544.66
9.66
3.73
1.85
0.78
3.41
-0.47
1.31
3.11
0.72
-0.47
0.05
-1.63
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.174

> <PUBCHEM_SHAPE_VOLUME>
301.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$