4848140
  -OEChem-04252408003D

 52 55  0     0  0  0  0  0  0999 V2000
   -7.9193   -3.1636    1.1502 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0887    1.0077    1.2037 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4696    0.5529   -1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    2.4447   -0.2366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8039    1.3892   -0.7266 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1340   -0.8459    0.5921 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4067    0.5406    2.1310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -0.5760   -0.8285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4733   -0.7391    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2073   -0.2016    1.1395 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5573    0.2664    0.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.0075   -1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2938   -0.5498   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1237    0.3802   -1.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3429    1.3304   -0.7719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2519    0.2016   -0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    1.1427   -0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -0.9454   -1.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0673   -0.1908   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495    0.3972    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270   -0.7578   -1.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3631   -1.2595   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612    0.4225   -0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8899   -0.3157    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521   -1.1339   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3056   -0.4481   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105    0.1903   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7736   -0.5094    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5199   -1.5458    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2748    0.7823    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7988   -1.2850    1.5567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5537    1.0432    0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3613    2.3584    1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3158    0.0095    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    1.9175   -0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008   -1.8367   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021   -0.9004   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088    1.0426    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214   -1.5025   -2.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1880   -1.9012   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.1039    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4481   -1.6967   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121   -1.2217   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.8977   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496   -1.7018    0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7585    1.6405    0.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4058   -2.0791    1.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9578    2.0507    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    2.1628    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8105    3.3169    1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1171    1.5745    1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3116    0.2128    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 27  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  2  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 45  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  3  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  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
 30 46  1  0  0  0  0
 31 34  1  0  0  0  0
 31 47  1  0  0  0  0
 32 34  2  0  0  0  0
 32 48  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
4848140

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
143
41
153
75
6
129
106
52
144
87
171
128
118
74
73
70
88
31
139
89
11
46
71
86
26
108
38
158
45
84
172
162
101
114
30
109
85
62
100
61
166
140
159
142
154
44
57
117
78
132
147
33
115
119
2
131
137
5
20
90
103
110
18
66
65
80
64
141
146
14
125
19
92
81
82
67
29
151
134
107
79
53
138
40
136
97
111
68
135
83
12
15
72
32
16
126
145
59
112
127
170
173
105
27
93
69
123
95
50
77
23
8
63
163
60
39
99
120
49
91
121
76
174
130
167
4
42
150
58
51
113
13
148
54
165
168
124
149
122
98
22
156
17
116
43
96
133
157
94
160
10
24
176
7
161
47
164
152
169
28
34
48
21
9
104
155
102
55
37
3
35
56
36
175
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.18
10 0.91
11 0.04
12 0.03
13 0.23
14 0.08
15 0.08
16 0.33
17 -0.15
18 -0.15
19 -0.18
2 -0.08
20 -0.15
21 -0.15
22 -0.15
23 -0.11
24 0.13
25 -0.15
26 0.34
27 0.57
28 0.12
29 0.18
3 -0.36
30 -0.15
31 -0.15
32 -0.15
33 0.28
34 -0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
45 0.37
46 0.15
47 0.15
48 0.15
5 -0.57
52 0.15
6 -0.52
7 -0.52
8 -0.57
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
1 8 acceptor
1 9 donor
5 2 8 11 13 16 rings
6 11 13 20 22 24 25 rings
6 12 14 15 17 18 21 rings
6 28 29 30 31 32 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0049FA0C00000001

> <PUBCHEM_MMFF94_ENERGY>
116.1528

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.068

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 15791449327080454093
10162869 55 13551189988242150422
10165383 225 16271924904670129735
10190206 1 11097844182563374743
10533779 47 17988372485454232470
11061554 47 12031788033287487290
11181472 205 13038916529808029606
11411753 29 16950276343395990381
11411753 3 17842008693204742765
11456790 92 17632578270525786169
12089408 11 15864070945166957972
12498461 61 17749105608149339363
12539745 222 17822008689003086485
12664476 115 14764344925123516706
12741549 16 18333454245088585853
13530399 1 15482381058847748288
13553643 46 16845577504814654609
13740195 50 18060137630641406201
14117953 113 8934998201102482610
14344974 52 10807922774259411335
15065858 18 17603577514015441868
15198563 99 7997701912412240495
15247644 1 16877942724810829754
155225 1 14692574312748416507
15706992 2 15051738616345655103
16728433 110 16225767441650199604
1754911 235 8286200543936033051
1818759 1 16805326595908378411
19315958 150 16774085054957139702
20105231 36 18408887317910703014
20609170 92 8430323454928317601
20721686 146 13901641688908170033
21585481 151 18261394486080529219
21895431 317 16370717103137932290
232437 2 15936410035297755706
249057 3 8718536220932718150
3178227 256 18131071545217712381
335352 9 12035450536251323380
3711267 37 15482398624868453691
4073 2 18270951437402862366
4173938 188 17603300488561702680
4339292 15 17313097575591057575
44389302 135 17894908508188359106
4760202 170 10375575024590823090
54039377 194 15502095263600203727
57303763 39 18188778378743111958
57828716 8 14634862060151365000
5937810 71 8574450716447535639
59682541 35 18202003231223002037
6673363 416 10159700184558484947
9663363 56 18412824673798059413
9953998 17 18201721774059520999
9962374 69 17167866399754503390

> <PUBCHEM_SHAPE_MULTIPOLES>
661.13
43.31
1.83
1.74
16.46
0.07
-0.04
9.72
-30.01
-3.1
-0.43
-0.71
0.28
2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1422.381

> <PUBCHEM_SHAPE_VOLUME>
366.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$