25533942
  -OEChem-04242417083D

 41 43  0     0  0  0  0  0  0999 V2000
   -3.5376    2.9574    0.0630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    1.0979   -1.0290 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7919    0.2878   -0.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4295   -2.0246   -1.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4732    0.2510   -0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875   -0.6458    0.8705 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4559   -0.2753    1.9346 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129   -0.4059    2.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6480    0.3217   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -0.8646   -0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -0.8586   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4308    0.3097   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3769    0.5391   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2050   -0.3934    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297    1.4960   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8184    0.3278   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860    0.0797    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    0.0854    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210    1.4899   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504    0.8999   -0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499   -0.9842    1.0943 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7668    0.3004   -0.3905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6209   -0.6296    0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3480   -0.0074    0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.1855    1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555   -3.1787   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8557    0.0099    0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7751   -1.7406   -1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7754    2.4167   -0.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.5180   -1.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7720    1.6253   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2475   -1.7119    1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7617    0.5656   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008   -1.0856    1.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0279   -1.0039    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    0.7383    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3573   -4.0076   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -3.4620   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -3.0548   -2.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9201   -0.4713    2.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4664   -0.2984    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  2  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7 27  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 25  3  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 19  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 18 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 24 27  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 26 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25533942

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
41
103
56
137
146
89
138
55
109
98
90
128
133
139
123
124
51
12
121
114
83
116
92
144
82
54
148
30
104
45
59
119
32
101
10
134
147
125
91
11
25
18
88
84
33
99
135
105
120
106
130
80
93
111
95
131
6
136
76
31
143
43
48
142
107
65
113
20
117
110
70
108
24
62
115
13
100
85
26
86
112
129
42
73
53
127
1
97
94
118
87
132
68
38
29
78
145
141
57
5
102
96
72
77
140
67
14
126
44
35
27
37
81
63
49
17
2
58
74
23
66
75
19
46
61
47
52
69
4
64
79
50
122
15
34
9
21
40
28
8
71
7
22
16
36
39
60

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
10 0.08
11 -0.15
12 0.08
13 0.04
14 0.23
15 -0.15
16 -0.18
17 0.33
18 0.11
19 0.18
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.34
25 0.49
26 0.28
27 0.57
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
40 0.37
41 0.37
5 -0.57
6 -0.57
7 -0.8
8 -0.56
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 acceptor
5 2 6 13 14 17 rings
6 13 14 20 21 22 23 rings
6 9 10 11 12 15 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01859DF600000003

> <PUBCHEM_MMFF94_ENERGY>
89.0174

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.757

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18411421717243441340
10165383 225 17846221042868161707
10299344 5 18335138704589315558
10595046 47 18336260228583723892
11315181 36 17603589617180871917
11524674 6 16845570941497971183
12236239 1 18040996224181619284
13668630 136 16153427242373294210
13692115 27 17981590874545337279
13782708 43 16987427814226428527
13914758 101 13614529540802008019
14028597 1 17346323630870354986
14123256 10 12685091484159617849
14251764 18 18413670209900543303
14856354 85 18343302591099393215
15183329 4 18411695487723978446
15849732 13 17821729438075090791
17844677 252 18200871872729549224
20105231 36 18335431153208097634
21033648 29 16199853034741333794
21150785 3 13912326785392228938
21267235 1 18040719151873330596
21792961 116 17489309638448491116
21795232 338 18198064874576844707
220451 1 18410570700298321270
23035841 295 18411980273487432486
23536379 177 18410852136762504020
23559900 14 18128521838009393088
23569943 247 16953928719460536722
249057 3 18343301500193692812
2838139 119 14261351341540075715
3009799 131 14908183044727277194
34797466 226 18060425725086132908
4325135 7 14273454777848749419
5104073 3 18057880432053576474
5265222 85 18130224990590580174
5385378 56 17346326946579592486
57724786 102 16271345522050755624
59755656 520 17240762908216465827
6009941 240 17060341846223178875

> <PUBCHEM_SHAPE_MULTIPOLES>
528.82
21.41
1.91
1.49
8.21
0.24
-0.59
0.49
-4.31
-2.46
0.76
-0.56
0.5
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1125.947

> <PUBCHEM_SHAPE_VOLUME>
296.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$