69758093
  -OEChem-05072411393D

 55 56  0     1  0  0  0  0  0999 V2000
    8.2670    1.9031    0.5853 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -0.4010   -1.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548    0.1835    1.0360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956    2.0162    0.5596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6987    0.6183    0.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9046   -1.4386   -0.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1125   -0.8033   -0.5172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9741    1.4188   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7918    2.5924   -0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4586    1.0643    1.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4821    1.7396   -0.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2920    2.3192   -0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9718    0.8509    1.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4624   -1.4571    0.0209 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1322   -2.8177   -0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038   -0.3670   -0.7466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6191   -2.8831    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622   -2.5720    1.6872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2461   -4.2445   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848   -0.6027    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3428   -0.1571   -0.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4764   -0.4862   -0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4226    0.8094    0.7485 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6897    0.1509   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6360    1.4465    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    1.1172    0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1473    0.5461   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265    2.7713   -1.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5499    3.5106   -0.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    1.8668    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721    0.1532    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2588    2.5860    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526    2.0042   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8407    3.2041   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5738    1.4936   -1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2383   -0.0424    0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880    0.6676    2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6972    1.8265    0.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.5651    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4468   -1.2330    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5686   -3.5888    0.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0527   -3.0847   -1.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1848   -2.1321   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -2.0004   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4448   -1.5568    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -2.6610    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -3.2687    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739   -4.4715   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -4.2573    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -5.0454    0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -1.4965   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4277   -1.2375   -1.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904    1.1177    1.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5649   -0.1157   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6848    2.1978    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 38  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  5 39  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  2  0  0  0  0
 23 53  1  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69758093

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
11 0.3
12 0.27
13 0.27
14 0.36
16 0.57
2 -0.57
20 0.69
21 0.12
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.18
3 -0.57
38 0.36
39 0.37
4 -0.9
44 0.37
5 -0.73
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.73
7 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 donor
1 7 donor
3 17 18 19 hydrophobe
6 21 22 23 24 25 26 rings
6 4 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
04286C8D00000001

> <PUBCHEM_MMFF94_ENERGY>
43.947

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.797

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186520999418574288
10411042 1 17833268997768012043
10835480 77 18131349735557518760
12597179 24 18272657801111358535
15183329 4 15985102990203153252
15338160 23 18262799691213917103
15778101 99 18410854382766545318
16126227 98 18411421704617346577
17844677 252 18266180716014488072
19377110 9 17095517422862080130
21033648 29 18187929400746622565
21236236 1 18341612650792546575
21304303 172 18194401315578125759
21756936 100 18411411817607568335
22224240 67 18410015395602821657
23198884 109 15985100799600981817
3004659 81 12103553178701299276
4073 2 18410856590570016238
4403749 210 18261109665418882901
4938544 92 18335706082559346531
5104073 3 18187356641578462322
5171179 24 17914044567650634761
5486654 2 18411700942459174541
56616090 163 18412827958588210726
5758199 1 18341898442485618409
59682541 35 18334304167217439233
5969126 39 18127965524118379607
59755656 520 18334289846994770263
6327066 14 18336542729693679805

> <PUBCHEM_SHAPE_MULTIPOLES>
505.27
20.32
3.7
1.22
26.1
3.31
-0.03
-17.71
-2.32
-7.29
-0.05
-0.46
0
1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1016.157

> <PUBCHEM_SHAPE_VOLUME>
294.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$