72703538
  -OEChem-05102418123D

 39 40  0     0  0  0  0  0  0999 V2000
   -3.1982   -3.6975   -1.0893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8701   -0.0767    1.9773 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7148    1.9223    0.5498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896   -1.9464    1.7293 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687   -2.3033   -1.4056 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3216   -1.8548   -0.3325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7890    0.0632    1.3958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    1.9270    0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -0.3206    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8132    0.6145    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -1.6542    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816    0.2161   -0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454   -0.7380    1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    0.0439    2.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -2.0526   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -1.1174   -1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.8853   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5742    0.6462    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7833   -0.0814   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    4.0732    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5329    0.5459   -2.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.8628   -2.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9091    2.5035   -0.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2520   -1.4610   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    1.0524    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2828   -2.4278    0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6339    0.9309   -0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2603   -0.3997    3.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467    1.0939    2.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8388   -1.4139   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    2.4592   -1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6044    3.2058   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3147    4.5307    0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.7597    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933    4.8279   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6836    0.0242   -2.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8862    2.3722   -2.9629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    3.5314   -0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6914   -3.2297   -1.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 13  2  0  0  0  0
  5 24  1  0  0  0  0
  5 39  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  2  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72703538

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.08
11 -0.15
12 -0.15
13 0.57
14 0.29
15 0.18
16 -0.15
17 0.28
18 0.41
19 0.09
2 -0.33
21 -0.15
22 -0.15
23 0.16
24 0.63
25 0.37
26 0.15
27 0.15
3 -0.36
30 0.15
36 0.15
37 0.15
38 0.15
39 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.55
8 -0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
3 5 6 24 anion
6 8 18 19 21 22 23 rings
6 9 10 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
04555E3200000002

> <PUBCHEM_MMFF94_ENERGY>
74.6602

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17847062173010252304
12156800 1 12882940531145073233
12363563 72 16056887900835455206
12596599 1 18260259763598489575
128993 33 16299253309107101796
13009979 54 17970602204195174563
14251751 93 18119258263830472357
15664445 248 17908699875982530673
18186145 218 17458625657018900195
19026451 147 17903622318057752391
192875 21 17968082162035571000
19930381 70 17907582772052568693
23557571 272 18200572779395934289
23559900 14 18272927249778044143
238 59 18119830241841949998
3027735 51 16542440744028805358
5262128 65 18262248801565703268
5895379 119 18336542716671991504
9981440 41 17684941588892715480

> <PUBCHEM_SHAPE_MULTIPOLES>
466.19
7.43
3.94
2.15
1.89
1.99
-0.77
-2.79
2.62
2.72
1.29
-1.88
-0.37
-0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
961.4

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$