11786705
  -OEChem-04272400053D

 74 79  0     1  0  0  0  0  0999 V2000
   -6.0998   -5.6458    1.9390 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -4.1251    0.4362 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    0.4030   -2.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3137    0.8443    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3929   -0.7064    1.8496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1197   -4.2177   -0.3440 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    2.7097    1.1731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0258    4.0756    0.6023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6780    1.5017   -0.5801 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4284   -0.1319   -1.6351 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -3.3067   -1.1289 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1076    1.6335   -0.7514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567    2.9162   -1.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8299    1.6076    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    4.1675   -0.6479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    2.9027    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8699    5.2986    1.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3416    6.4946    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6496    5.1895    2.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8717    0.8773   -1.5294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    0.8509   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7023    0.1388   -1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877    1.7745   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6412    1.3369   -0.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -1.2895   -2.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    1.2474    0.7866 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8242    1.8468    0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -0.5779   -1.3614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6735    0.6627   -0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213    1.1409   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8127    0.5800    2.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7679   -0.7540    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -0.0528   -0.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -2.4303   -1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.6607    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6262   -2.7343   -1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304   -3.8662   -0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -4.6087    0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1851   -5.7466    1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -6.2280    1.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4719   -5.4396    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514    0.7753   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    3.0028   -2.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5062    2.8664   -1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9049    1.4651    0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    0.7542    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000    4.9983   -1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917    4.3204   -0.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5774    2.9853    1.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2378    2.7851    2.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    5.4641    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528    1.9102    0.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3203    6.3155    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6286    6.7775   -0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4454    7.3795    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6760    4.8415    2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1623    4.5312    3.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    6.1696    3.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    2.6759   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146   -1.5705   -3.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7273   -1.0370   -3.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6486    2.3388    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    0.6826   -1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6156    1.1886    0.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    2.7781    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9307   -1.5080   -1.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9011    0.4357    2.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5404    1.1399    2.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0654   -1.4188   -0.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7743   -1.1712    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.6208   -0.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5442   -2.1941   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2191   -6.2209    1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4467   -7.1091    2.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 38  1  0  0  0  0
  2 41  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  1  0  0  0  0
  4 35  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 37  1  0  0  0  0
  7 35  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 52  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 34  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 51  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 56  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 59  1  0  0  0  0
 24 27  1  0  0  0  0
 25 34  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 26 29  1  0  0  0  0
 26 31  1  0  0  0  0
 26 62  1  0  0  0  0
 27 30  2  0  0  0  0
 27 65  1  0  0  0  0
 28 33  2  0  0  0  0
 28 66  1  0  0  0  0
 29 32  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 67  1  0  0  0  0
 31 68  1  0  0  0  0
 32 69  1  0  0  0  0
 32 70  1  0  0  0  0
 33 71  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 72  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 73  1  0  0  0  0
 40 41  2  0  0  0  0
 40 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11786705

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.12
10 0.05
11 -0.41
12 0.3
15 0.27
16 0.27
17 0.27
2 -0.08
20 0.71
21 -0.24
22 -0.15
23 -0.15
25 0.44
26 0.28
27 -0.15
28 -0.15
3 -0.57
30 0.09
31 0.28
32 0.28
33 -0.15
34 0.11
35 0.63
36 -0.15
37 0.14
38 0.04
39 -0.15
4 -0.43
40 -0.15
41 0.16
5 -0.56
52 0.37
59 0.15
6 -0.02
65 0.15
66 0.15
7 -0.57
71 0.15
72 0.15
73 0.15
74 0.15
8 -0.81
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 cation
1 11 acceptor
1 3 acceptor
1 5 acceptor
1 7 acceptor
1 8 cation
1 9 donor
3 17 18 19 hydrophobe
5 10 21 22 23 24 rings
5 2 38 39 40 41 rings
5 5 26 29 31 32 rings
5 6 11 34 36 37 rings
6 22 24 27 28 30 33 rings
6 8 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00B3D9D100000019

> <PUBCHEM_MMFF94_ENERGY>
68.6742

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.141

> <PUBCHEM_SHAPE_FINGERPRINT>
10985338 8 16269103398904532341
11093857 5 18339380594574100391
11136131 41 17692532213212282072
11456790 92 17756722081022594219
13008946 335 18268999687175751897
14017579 89 18056211176046172841
15347590 135 18272379629650196937
15439362 3 18126566713103435500
15444296 121 18410572907769534684
15664458 50 18412543244868971424
19301679 30 18118970428303167262
21033648 29 18267595623490847260
21365058 113 9438244634122337753
22223350 30 18265068971708885558
22889206 1 17760933939956292267
22899556 56 18342179989827952527
255183 451 8212984060443037557
3388396 114 11574824447433600787
4058900 60 18270401568469475556
4144715 1 18340200908259829104
42626532 9 18127398167649435992
54728670 133 18342175626415389335
563151 248 18113332003820878546
79837 15 18410016537773848807
9896288 288 18410291440997662754

> <PUBCHEM_SHAPE_MULTIPOLES>
800.21
20.52
10.96
2.17
52.97
5.91
-0.12
-10.33
-15.14
-35.1
-7.7
-1.12
-0.08
1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1718.112

> <PUBCHEM_SHAPE_VOLUME>
447.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$