3635359
  -OEChem-05191323163D

 66 69  0     1  0  0  0  0  0999 V2000
    2.3688    1.0541   -2.4262 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -2.4694   -0.3355 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642    1.3761    1.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -1.0119    1.9124 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9452   -0.2510   -0.7262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685   -2.1897    0.2082 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180    0.9760   -0.0838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7494    0.1836   -0.6386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2741    0.1018   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2318    1.1482    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1298   -1.2231   -0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    1.3271    0.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -1.1251   -0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0012    0.0185    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7404   -0.4557    0.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8737    1.5036   -0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7656   -0.8259   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092   -0.2264    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.5373    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6380    0.7550    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -1.8999    1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705   -2.8546    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4954    1.8911    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4418   -2.1615    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479    2.0126   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    2.6791    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -1.9440   -0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521   -1.7371    1.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    2.9221   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6407    3.5887    1.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    3.7103    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8863   -1.3021   -1.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -1.0952    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -0.8777   -0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1546   -0.0604   -2.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269    0.5836   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6734    2.1453    0.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604    0.7667    1.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5574   -1.7857    0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2834   -1.8095   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    1.9689   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3619    1.8405    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4283    0.1503    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4490   -1.4934    0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8385   -0.4578    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7526    2.1481    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4308    2.0069   -1.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9539    1.4395   -0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4967   -1.8732   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3609   -0.5218   -2.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8590   -0.7969   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0604   -3.0906   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4150    0.4286   -0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -3.6166    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3319   -3.4086    1.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109    2.6486    2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0057   -2.2701   -1.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.8987    2.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485    3.0274   -1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    4.2014    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4105    4.4175    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -1.1662   -2.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -0.7658    1.7586 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370   -1.0162   -2.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    0.5906   -2.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146    0.4531   -2.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 52  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 53  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 56  1  0  0  0  0
 27 32  1  0  0  0  0
 27 57  1  0  0  0  0
 28 33  2  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  2  0  0  0  0
 32 62  1  0  0  0  0
 33 34  1  0  0  0  0
 33 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3635359

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
11 0.18
12 0.18
13 -0.14
14 -0.18
18 -0.09
19 0.1
2 -0.08
20 0.72
21 0.57
22 0.2
23 0.12
24 -0.14
25 0.18
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.08
35 0.28
4 -0.57
5 -0.36
52 0.37
53 0.37
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.49
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
4 9 15 16 17 hydrophobe
5 2 13 14 18 19 rings
6 23 25 26 29 30 31 rings
6 24 27 28 32 33 34 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0037789F00000001

> <PUBCHEM_MMFF94_ENERGY>
115.3928

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.804

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18266734878238676643
10290309 65 17690570001278158616
10675989 125 18268992157771651840
10816530 90 18334850636953850232
11115154 58 17988932128134779449
11456790 92 17749665190869018978
11621639 179 18042956576854132613
12124843 1 18193581054333617892
12156800 1 15722723206863535932
12166972 35 18059570261583096083
12522641 33 18265328581534592776
12838862 33 18260544550881143756
13533116 47 18342173397237821417
14068700 675 18271805684126648008
14117953 113 18343587322489853214
14849402 71 18334862714439063041
14931854 50 18336284392043292902
15001296 14 18336820991560053961
15183329 4 18410015424971286661
15439362 3 18190460657219003884
15849732 13 17632289064797820415
16090146 7 17703522051186140819
17492 54 18041293114692442058
18365409 1 17488730302720862414
18681886 176 18201992227527625379
20642791 35 18410287034244718042
21781055 127 16773530893509034339
22311459 1 18410851023902439467
23559900 14 18273208724791723786
23576562 1 18336266855322844087
24771293 8 18272365352724880072
24771750 20 18191035696734906012
249057 3 18342176682571194511
27425 322 15069765182481727708
3004659 81 18413388743524355537
34797466 226 17132106949199463706
350125 39 18335698296374131605
3633792 109 18412263934624167497
465052 167 13254790244511424010
513532 50 17632012048086976440
6081469 158 18201159854687306278

> <PUBCHEM_SHAPE_MULTIPOLES>
698.43
19.61
3.67
1.66
25.87
2.21
0.41
-1.56
8.07
-4.76
-0.9
-1.56
0.21
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1481.901

> <PUBCHEM_SHAPE_VOLUME>
393.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$