62905598
  -OEChem-04242423493D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.1911   -2.9972   -0.0458 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4299   -0.4572   -0.9115 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3390   -1.3611    1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -1.1590   -1.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    2.7645   -1.0565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    2.1311    1.0453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -0.7805    0.5743 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4333    1.6557    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4827    2.6565    0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.2878    0.5814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9020    0.6116    1.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1873   -0.1724   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    1.7736   -0.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7392    0.8489   -1.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    1.5891    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7995    2.2307    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -1.9087    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.1187    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -2.0205    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060   -2.0452   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -3.1907    0.4717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137    2.9632    1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    3.5644    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899    0.5066    2.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818    2.5864   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    1.6473    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    0.9361   -2.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141    2.1481   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2784    1.7236    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -2.9375   -0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1904   -1.9253    0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2660   -2.8898   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -3.3137    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624   -4.1148    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 26  1  0  0  0  0
  7 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62905598

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.24
16 0.57
17 0.56
18 0.2
19 0.05
2 -0.08
20 -0.11
21 0.47
24 0.15
25 0.15
26 0.37
27 0.15
3 -0.36
32 0.15
4 -0.36
5 -0.57
6 -0.73
7 -0.57
8 -0.14
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 acceptor
5 2 7 18 19 20 rings
5 3 4 10 12 17 rings
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03BFDCFE00000003

> <PUBCHEM_MMFF94_ENERGY>
33.0366

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18188219800701784428
12363563 72 18060701706002904797
12553582 1 18340217378683247705
12596599 1 17632026337601341183
12633257 1 18201451250552894249
12788726 201 18129963212070560673
13122387 1 16897930458359575923
13583140 156 13541924372967385423
14251757 5 18337971025294789030
14863182 85 17185877740653770257
14916288 52 18340208617008291275
14931854 50 18408323306361608919
15635459 17 17908986856938477315
16752209 62 18335973173843212785
17093844 170 18125161524690993398
17859628 97 18193281797733397329
19930381 70 17907290310582013875
20291156 8 18409735100945597217
21634736 98 18260838124095035188
23559900 14 18268985552137921168
26353 1 17458901656218810309
3027735 51 18268701715614382991
338550 245 18264777549835238893
9709674 26 18197492029434939505

> <PUBCHEM_SHAPE_MULTIPOLES>
410.32
8.12
3.87
1.22
0.29
0.52
-0.17
3.99
-1.72
1.34
0.38
-0.61
-0.28
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.909

> <PUBCHEM_SHAPE_VOLUME>
236.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$