60159761
  -OEChem-04252405503D

 45 47  0     0  0  0  0  0  0999 V2000
    7.3927   -3.3920    0.1896 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    0.9070   -0.2405 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304    1.7255   -0.5658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387   -0.2205   -0.0500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    1.6756    0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930    2.3202    0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8406    0.3900   -0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394    0.3502   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7419    2.0403   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -0.6185   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    2.5771   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6475   -1.9877   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314   -0.1360    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2214    3.7930   -0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3531   -2.8745    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4050    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8571   -2.5279   -1.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1028    3.6814    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1372   -1.0227    1.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0979   -2.3920    1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438    1.7277    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.5135   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257   -0.1148    0.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -1.8023   -0.5763 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1971   -1.0048    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -2.6923   -0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714   -2.2936    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5651    1.2202   -1.3786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5897   -0.0588   -2.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4729    1.4979   -2.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4482    2.8404   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4958    0.9282    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8728    4.6532   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3343   -3.9442    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798   -3.6234   -1.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -2.2379   -1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2713   -2.1805   -2.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6790    4.4406    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7216   -0.6466    2.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6485   -3.0821    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109    0.0121   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2983    0.8644    0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8759   -2.1258   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1245   -0.6816    1.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7621   -3.6934   -0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159761

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
39
37
66
14
20
98
78
89
50
60
15
77
74
61
33
58
28
86
4
51
47
91
84
6
88
44
30
85
82
24
70
19
67
94
11
95
93
53
79
41
13
55
75
46
62
96
83
48
29
32
27
97
71
56
3
52
80
22
36
92
34
9
26
76
72
18
25
57
21
10
54
63
73
8
40
31
90
59
87
49
7
65
35
43
45
12
81
68
23
2
64
5
17
69
42
38

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.14
11 -0.04
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 0.05
17 0.14
18 -0.15
19 -0.15
2 1.09
20 -0.15
21 0.71
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.18
3 -0.28
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.65
6 -0.57
7 -0.55
8 0.25
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 3 11 14 16 18 rings
6 10 12 13 15 19 20 rings
6 22 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0395F71100000001

> <PUBCHEM_MMFF94_ENERGY>
57.8811

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.616

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18190746529888863148
10571361 74 17841143674165525703
10864689 126 18113332003890028611
11135926 11 18122616417213281260
117089 54 18335709350850448531
11963148 33 18337379557117230974
12107183 9 18342751693647527017
12166972 35 17603592928194365438
12342043 65 17968944227208576057
12422481 6 17846784000873649383
12633257 1 15697710501767107337
12643181 29 18190735336839670509
13690498 29 18041278759962706220
13782708 43 17894624868357674410
13911852 28 18411133662603777557
13955234 65 18053945335783981872
14123256 34 18408889516638182338
14251764 30 18408042913742614395
14420673 8 18336266760986257711
14429380 30 18409449155277462898
14528608 73 8790620186497247793
14866123 147 18268149747834984217
14950920 106 17203603835077232483
15064981 113 13551473623518762002
15250474 111 17768807916448514711
15475509 84 17775292646508024561
15510800 12 18334563660013231047
15728490 83 18264490568394476498
15803439 3 13912613744884136824
16110190 28 18273494597794093438
16728300 4 18127699434405593367
17138139 8 17749948861233524466
17492 89 18266739259131016663
19246450 95 18055933008895348073
19303781 99 18187916275537802590
20165401 70 18196093468347536807
20398071 356 18408042922459422307
20775530 9 18409720759975897398
21130935 74 18121508118873474635
21307412 95 18189041032988230253
21682296 61 18335140934215509907
229767 44 18131069346501126871
23424784 1240 18128821842103000526
23569914 2 14187356296356361763
270888 7 10015864271243132376
2747138 104 18271518703455089634
2748736 6 9727632782895779738
3089732 80 18407477764724044550
32027 91 18339070588445932237
3421961 26 18340766052292594560
34797466 226 11242513528884326025
3737641 26 18409727391426702877
3862424 121 16589456261223687187
393628 194 10231746803921386883
439807 62 18260269607647623206
4435113 14 17606414395322238059
474113 269 18200867509502044351
484985 159 18193272984023305313
5104073 3 18131355215065682233
513202 73 18259990388367597229
54583773 228 18335708201402679614
56633871 153 18342457084312431375
636775 8 18267593412785385270
6431902 208 18339072697159077214
7970288 3 18409728443746444466
86090 222 17531808094781570675
8863177 126 18408885156850478196
9555976 147 17417266441400097763
999808 66 18411136905378185958

> <PUBCHEM_SHAPE_MULTIPOLES>
532.91
18.69
4.93
1.18
9.64
1.79
-0.06
-24.1
4.62
2.26
-0.11
-1.69
-0.32
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1127.856

> <PUBCHEM_SHAPE_VOLUME>
300.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$