18619587
  -OEChem-04262413593D

 72 76  0     1  0  0  0  0  0999 V2000
   -5.1445    0.9185   -3.5795 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -0.0846    0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2130   -3.0460    1.5561 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7771    0.2045   -1.4403 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    0.4299   -0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6406   -1.7009   -0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447    3.3990   -0.7830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    5.4325    0.8908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392   -2.2414    0.5433 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.6640   -0.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407   -4.5083    0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -5.6287    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3198   -5.7011    1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -3.2097    1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257   -1.4079   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -2.2748    0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935   -1.3364   -0.0711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3851   -0.1303   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2067    0.6477   -0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5852   -1.5577    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251    0.1708    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4413   -0.8608    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5245    1.0522   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.6061    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    0.2403   -1.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -0.5915   -0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205   -1.9045   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595    1.7822    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1219    0.5627   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7359   -1.1969   -1.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4592   -0.4940   -0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808    0.0374   -2.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555    3.1051    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3854    1.4836    1.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793    4.1343    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8092    2.5125    2.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5062    3.8379    2.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778    4.2368   -1.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    5.9577    1.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575   -4.4306   -0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -5.4743    2.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3861   -6.2722    0.5305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8826   -6.3946    0.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -5.6073    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4903   -3.3499    2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9369   -2.7894    1.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539   -1.4226   -1.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581    1.0486   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8522   -2.5816   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.3889    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7869    0.8019    1.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0465   -1.5825    1.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -0.3303    1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018    1.7298    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1718    1.6900   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -2.2600   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -2.2516    0.8117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1891   -0.3719   -2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9906    0.9191   -1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -2.8584   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.5440   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -1.6299   -2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6248    0.4577    2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3738    2.2819    3.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0130    0.0146   -1.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399    4.6343    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391    5.2693   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3708    4.1854   -1.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    3.8959   -2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740    6.9948    1.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2807    5.9408    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5867    5.3891    1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  2  0  0  0  0
  4 26  2  0  0  0  0
  5 31  1  0  0  0  0
  5 65  1  0  0  0  0
  6 31  2  0  0  0  0
  7 33  1  0  0  0  0
  7 38  1  0  0  0  0
  8 35  1  0  0  0  0
  8 39  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 28  1  0  0  0  0
 19 48  1  0  0  0  0
 20 26  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 31  1  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 27 30  2  0  0  0  0
 27 60  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
 29 32  2  0  0  0  0
 29 61  1  0  0  0  0
 30 32  1  0  0  0  0
 30 62  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 63  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 64  1  0  0  0  0
 37 66  1  0  0  0  0
 38 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 39 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18619587

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.18
10 -0.66
11 -0.19
12 -0.2
13 -0.2
14 0.4
15 0.12
16 0.57
17 0.34
18 -0.14
19 0.57
2 -0.56
20 0.06
21 0.06
24 0.3
25 0.3
26 0.57
27 -0.15
28 -0.14
29 -0.15
3 -0.57
30 -0.15
31 0.66
32 0.18
33 0.08
34 -0.15
35 0.08
36 -0.15
37 -0.15
38 0.28
39 0.28
4 -0.57
40 0.1
41 0.1
42 0.1
43 0.1
44 0.1
5 -0.65
6 -0.57
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.5
66 0.15
7 -0.36
8 -0.36
9 -0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 5 6 31 anion
6 10 21 22 23 24 25 rings
6 15 18 27 29 30 32 rings
6 28 33 34 35 36 37 rings
7 2 9 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
011C1CC300000001

> <PUBCHEM_MMFF94_ENERGY>
140.4754

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.975

> <PUBCHEM_SHAPE_FINGERPRINT>
10816530 145 18334867151229808091
11101153 10 18201716306244737288
11297750 10 17901380414403092311
11434127 23 18341892957638256910
11488393 25 17548131590404778243
12293681 160 18265874914184803119
12655364 131 16589968466333048904
12788726 201 18268694044391393779
13540713 4 17613140190171231575
13911987 19 18188756259545162095
140371 6 18411143545207455358
15324884 4 17912339216004189475
15448158 71 17479174163437277009
15463212 79 18053946147764279225
15775530 1 17690264329162310791
16114785 44 18128550284025726907
18393751 57 18050023107430195113
19319366 153 17837496250207846329
21639891 77 18263925617234085155
21796203 349 17543105662440926842
21927370 108 18270691960309554051
22956985 138 17543913863405081554
23559900 14 18335694001253913270
283562 15 18267294340646374999
3418910 222 18194974161399876136
508706 21 18343861096373774800
5171179 24 17905038510863105363
57527306 92 17988645169465584153
57527358 35 14998501225591449399
6677587 24 16020810476382338925

> <PUBCHEM_SHAPE_MULTIPOLES>
753.42
14.04
7.89
2.41
40.58
2.64
-0.82
-7.55
-6.19
-11.35
6.09
-4.17
1.65
0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
1608.192

> <PUBCHEM_SHAPE_VOLUME>
416.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$