1472220
  -OEChem-04192418053D

 38 39  0     1  0  0  0  0  0999 V2000
    2.5292   -4.2495   -0.4727 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2270    4.8544    0.4225 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616   -4.7814   -0.6960 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9970   -1.6405    0.8230 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.4061   -1.9356    1.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0016    2.6205   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -2.4460    1.5640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3524   -1.4556   -0.5712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    0.8224    0.8386 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0851   -0.6420   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    0.7330   -0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    0.9649   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7430    1.7604   -0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    2.2424   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    3.0378    0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3402   -3.1200    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    3.2788    0.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2882   -0.3977   -0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -3.3311   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0067   -2.3550    0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5222    0.4145   -1.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -0.1708    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4460    1.4472   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0895    1.6076   -0.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6337    2.7414    1.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0937   -0.5646   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -1.1555   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    0.1651   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    1.5836   -0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5587    2.4154   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5475    3.8356    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -1.5553   -1.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003    0.2642   -2.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8552   -0.7465    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503    2.1032   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2133    1.8429    1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3270    3.5864    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9004    2.9517    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 20  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 32  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 23 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1472220

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.14
10 0.34
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.2
17 0.18
18 0.12
19 0.15
2 -0.18
20 0.62
21 -0.15
22 0.16
23 -0.15
24 0.39
25 0.28
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
4 0.25
5 -0.5
6 -0.36
7 -0.57
8 -0.55
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 7 acceptor
1 8 donor
6 11 12 13 14 15 17 rings
6 9 18 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
001676DC00000001

> <PUBCHEM_MMFF94_ENERGY>
71.4444

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18196108646845850894
10937287 8 18339642346870979356
1100329 8 18409157815071973490
11059845 2 18052509322965594568
11135609 187 18264751329445402485
12107183 9 18263907982683696848
12633257 1 18187909656649593498
12788726 201 17983558978324901071
13140716 1 18333730187160292859
13590594 115 17547297696259650522
138480 1 17978509732839686054
13944108 23 18047482118836460812
13965767 371 18113611292316396052
14251764 75 18340777004638846529
14363568 33 18193001421851472516
15081414 286 18123745353519096126
151778 21 18408324363029064489
1768 85 18337684010052931041
18785283 64 18262244300767121937
19930381 70 18409446947658822613
20621476 13 18191859020585696861
21591340 35 18201717332066857512
21860390 5 18198055872494074342
22122407 14 17909003010923343457
22182937 141 18266744773183430341
238 59 17684040843539168503
23845131 108 18333734615841280979
25019877 29 16478007709284945054
283562 15 17687455076578712178
3117164 225 18121758772996096728
469060 322 17393896479689264123
474 4 18267861688520057563
5048184 11 18337669823010931140
5252454 2 18259990396219002180
550186 7 17621052288454738484
5939293 188 18192423083141629282
653340 110 17979070814719931296
9981440 41 18266730466731776986

> <PUBCHEM_SHAPE_MULTIPOLES>
496.38
9.9
7.08
1.16
3.85
3.58
-0.01
-15.17
0.97
-3.36
0.41
0.83
0.05
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.044

> <PUBCHEM_SHAPE_VOLUME>
292.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$