11782392
  -OEChem-10101915003D

 36 36  0     0  0  0  0  0  0999 V2000
    0.5185    3.0500   -0.4045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872   -0.8845   -0.5689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813   -0.4911   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    0.7220   -1.4519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7272    0.5807    1.1512 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9765   -0.6614    0.2024 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.1915    0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7807   -1.0137    0.3450 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.6147   -1.3873   -0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7726   -2.4508   -1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -1.9859    0.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6121   -0.2619   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0253    0.1010    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4335    0.5384    0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167   -0.4171    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363    1.8462   -0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7535   -0.0492    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    0.5218   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    2.2139   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    1.2661   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9865    0.1181    0.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4978    0.8362    1.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5735   -2.0278   -2.5753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -3.2648   -1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829   -2.8734   -1.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0295   -1.2482    1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883   -2.6679    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -2.5620    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365   -1.4349    0.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    1.4800    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0592    0.6148   -1.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    3.2351   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1119    1.5887   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -0.8155    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3773    0.4888    2.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0530    1.7750    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
11782392

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
12 0.66
13 0.63
14 0.09
15 -0.15
16 0.18
17 0.13
18 0.42
19 -0.15
2 -0.43
20 -0.15
21 -0.29
22 -0.3
29 0.15
3 -0.43
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.57
5 -0.57
6 -0.52
7 -0.52
8 0.91
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 22 hydrophobe
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
3 9 10 11 hydrophobe
6 14 15 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
00B3C8F800000001

> <PUBCHEM_MMFF94_ENERGY>
61.2977

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18059283374478659046
10763959 59 18040707074684160485
11045977 3 17676492778720632481
11405975 8 18338514252262137970
11458722 120 18344148081397698441
11578080 2 17559100202022844864
116883 192 18339922611373814076
11796584 16 17703794764608214366
12107183 9 18341613689879116307
12236239 1 18131069354779038592
12549972 3 17915169350623771123
12553582 1 18262499430546437762
12788726 201 18263915545741075848
13073987 5 18128532850452888891
13177829 73 17775011150683412257
13533116 47 13758087246596938364
13785724 45 17909839729764247887
14251764 18 18343300396344600767
14341114 176 18041286530207254201
18186145 218 17241311586473200646
18335252 114 18337659846783266733
18769570 83 16486979466827138249
19141452 34 18271802453799362894
19784866 9 18272936003470149579
20645477 70 18341330076467543790
21033648 29 17677311910435858477
21267235 1 18335987476432396466
221490 88 18116715312752870466
23402539 116 17561077012798090061
23559900 14 17846209016880689856
23598288 3 17772468138817444071
2838139 119 17632293442203256745
335352 9 18411699889406041542
347723 3 16056884624487376635
34934 24 18269833276140701140
4325135 7 8214142949571090371
5104073 3 18337665446507549658
53777708 50 18052532463441516063
5385378 56 17702678640163228327
5486654 2 8790876397890715368
57003041 33 10375868584734052819
6913067 236 11095883731033325779
7226269 152 17132115719448582473
7832392 63 18195805386977291453
9981440 41 17257641751838534784
9996256 80 18340486764034349855

> <PUBCHEM_SHAPE_MULTIPOLES>
414.42
12.51
2.53
1.11
7
0.39
0.08
0.15
-4.05
-1.38
0.45
1.2
-0.22
-1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.778

> <PUBCHEM_SHAPE_VOLUME>
237.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$