3161033
  -OEChem-06192423183D

 28 28  0     1  0  0  0  0  0999 V2000
    4.0914    1.8238    0.3726 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181    0.2643    0.3874 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -0.8342    0.7088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837    1.6234    0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    1.6712    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9597   -0.6039   -0.2995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721   -0.6499   -0.4005 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1564   -0.1725    0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000    0.2491   -1.5213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5169    0.2585   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -1.8807   -0.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    0.5480   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -2.6113    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    0.3142    0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024   -1.6781   -0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1972   -0.9563    1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.7214    1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -0.1134   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6278    1.2752   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9781    1.1358   -1.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9568   -0.6545   -1.7858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -2.5020   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -1.7620   -0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -2.0174    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -2.8700    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -3.5426    0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069   -0.3925    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6038   -0.0042   -0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3161033

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
92
90
23
61
34
43
89
72
55
35
51
29
54
57
38
20
75
46
47
28
63
15
58
87
65
16
64
3
45
26
37
59
49
85
19
53
32
84
12
93
60
80
48
30
68
88
8
77
14
82
27
21
76
70
73
44
6
62
66
4
74
42
2
56
78
25
22
86
13
81
11
33
17
67
24
39
41
83
91
18
7
40
50
69
71
10
9
52
5
31
79
36
95
94

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
10 0.11
11 0.3
12 0.57
14 0.35
2 1.09
3 -0.65
4 -0.65
5 -0.57
6 -0.66
7 0.3
8 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00303BC900000001

> <PUBCHEM_MMFF94_ENERGY>
28.3719

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18342179938282686870
11031198 65 18409452492181721948
12346645 44 18342738550382429780
12932764 1 17823706274014193119
15219456 202 18040709230087381190
15309172 13 18262791994954457956
15775835 57 17704076204671350289
16945 1 18411692209983403997
170605 34 18202007641996172558
18380122 1 17822006510335828407
19049666 15 17751632152619986692
200 152 18269825562490045359
201361 129 18341899558659884320
20279233 1 17603862274156876135
204376 136 18263922305903372844
20645464 45 17603300445079019173
20645476 183 17346874551062725269
20645477 70 18268134392888798255
20715346 28 17676486090786704471
21061003 4 17902788561721323758
21524375 3 18269270338971636740
22802520 49 17606673621998459806
23402539 116 17168974746504637535
23526113 38 17393018665794382470
23557571 272 17095523959327459983
23598291 2 17988067903299839687
25 1 18343022229025665868
2748010 2 17314503734439651359
305870 269 18412823577531391792
528862 383 18412825763622506510
633830 44 18271813436436972700
77492 1 17632285753182765190
81228 2 17255104066495896754
81539 233 18334292085041639174

> <PUBCHEM_SHAPE_MULTIPOLES>
271.24
6.25
2.09
1.15
0.53
0.92
0.26
-2.63
-1.26
1.99
-0.5
-0.76
0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.341

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
