54579793
  -OEChem-05062417173D

 55 57  0     0  0  0  0  0  0999 V2000
    5.2670    2.4832    0.6447 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0871   -2.9101    0.4716 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2377    2.8799   -0.4702 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2849   -0.5435   -1.4316 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6916   -0.9222   -2.9084 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1474   -0.4990   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2583    1.2390   -0.0047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0295    1.7837   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.8238    2.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509    0.3007    0.3617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0960    0.5221   -0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -0.9088   -0.1667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -0.8613    0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    1.5975    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4340   -0.7833   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190    1.6812   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9748    0.2464    0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4721    0.6914   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5663   -0.4125    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532   -1.1265    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1143   -1.8377    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8528    0.2984    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1530    0.3671   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9927   -0.7744    0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -0.8111   -1.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404   -0.5586    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -0.3994    1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038   -0.1817    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2822    1.1118    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6183   -1.2798    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5751    1.3070   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9113   -1.0847   -0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896    0.2088   -0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5652   -0.8387    1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7073   -1.8061    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3282    2.4198    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3487    1.6877    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1103   -0.8881   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1247   -1.6026   -0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671    2.6132   -0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    1.6762   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8195   -1.7409   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -1.6043    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2011   -1.8550    0.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8687   -2.3654   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6578   -2.4137    0.9563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8952    0.1394    1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7171    1.3824    1.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2103   -0.0881    2.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2358    0.2048   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7100    0.0405   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0243    1.4507   -0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745   -0.4236    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5597   -1.9289   -0.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3998    0.3417   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 25  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  9 24  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54579793

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.66
11 -0.66
12 -0.42
13 0.3
14 0.3
15 0.3
16 0.3
17 0.57
18 0.78
19 0.28
2 -0.18
20 0.36
24 0.62
25 0.58
26 0.12
27 -0.18
28 0.03
29 0.18
3 -0.18
30 0.18
31 0.18
32 -0.15
33 -0.15
4 -0.24
5 -0.38
53 0.15
54 0.15
55 0.15
6 -0.43
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 19 21 22 23 hydrophobe
5 4 12 24 25 26 rings
6 10 11 13 14 15 16 rings
6 28 29 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0340D25100000001

> <PUBCHEM_MMFF94_ENERGY>
84.0779

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.598

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272932730399154023
10162869 55 15864072104951013523
10299344 5 18060418010823241443
10674148 151 11600003241110662535
11135926 11 16056591024717867197
11315181 36 18408040703074264041
11719270 70 17203325572968739710
11991303 11 17489298737579213574
12089408 11 18410291398432442619
12133447 93 16298946420872789535
12522641 33 18202282481618384687
12838862 33 15285632222657790043
13383668 251 16588588741720907359
13617811 41 16415484848776296072
13811026 1 18187368735805336859
14118638 360 15697726904589822939
14142895 15 18409730685803496270
14251764 18 12973885896749091055
14251764 46 15791732996954270659
150020 25 18259702307224705601
15131766 46 18124309661574162084
15183329 4 13901908916992926500
15301273 46 16805605850339348858
15461852 350 18333453140679758895
15773216 30 16128109845067561382
15840311 113 18114184151355494468
15849732 13 17603304847500008759
16728433 110 18113338631509407837
1754911 235 18260824895949074701
17686467 74 17967816063838650677
18335252 98 18202568371900187159
18365409 1 17895761814942482771
18608769 82 18201999946053471399
20105231 36 14620797111197360981
20771845 171 17846509110931123278
21344244 181 13038908841980432036
21781051 124 16988560251606147942
22224240 67 16877942737384078850
232437 2 18409449176193110835
23576562 1 17130697474166858912
24771293 8 18412550890680942997
249057 3 15791738520514490987
3178227 256 16917344835723865211
335507 130 17418374714808129861
3418910 222 18131080324717422249
34797466 226 18131355206549164964
4073 2 18113903801475904402
4325135 7 18202282506696506861
4625314 4 18272652376456347655
474113 269 11530749406704754540
5758199 1 17530963579129604282
59682541 35 18273213123217977931
6081469 158 17822005385634586940
6126387 218 8214149555926993557
6371380 46 12540704733976336845
67123 10 18408040719394198979
9663363 56 18113338614730179473

> <PUBCHEM_SHAPE_MULTIPOLES>
654.01
32.65
2.22
1.41
38.94
0.6
0.71
4.6
-1.67
-3.84
-0.08
-0.18
-0.45
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1331.893

> <PUBCHEM_SHAPE_VOLUME>
384.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$