70578089
  -OEChem-04252402423D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.8177   -1.3623    3.1273 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8526   -0.2874   -2.3414 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9082   -0.7605   -0.5003 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750    1.1362   -0.6980 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -2.5616    1.0232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    1.9320   -0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.8581    0.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4655    2.8783    1.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9759   -0.2963   -2.0244 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7617   -0.3421    0.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.5315   -0.8010 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.5755   -0.1650    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1625   -2.0591    0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903   -1.0305   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3616   -0.6793    0.5303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861   -1.9773    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980    3.3526   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774   -2.9247    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2035    3.9141   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912   -2.4103   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173   -0.8170   -0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    1.3090    0.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018   -1.3880    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -1.9864   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -0.8078    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016   -1.4065   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7792    3.5490    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7622   -0.1949   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1864    4.0593    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819   -0.0096    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    3.6667   -1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    3.7381    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980    3.5090   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    5.0054   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279   -4.0003    0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728   -3.0976   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -2.4506   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9847   -0.3458    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.4259   -2.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    3.6468   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7998    3.7446    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1777    5.1511    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 27  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 28  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 29  1  0  0  0  0
 29 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 42  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70578089

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.52
11 0.91
12 0.09
13 0.08
14 0.13
15 -0.15
16 0.08
17 0.28
18 -0.15
19 0.06
2 -0.34
20 -0.15
21 -0.14
22 0.63
23 0.18
24 -0.15
25 -0.15
26 -0.15
27 0.45
28 1.16
29 0.06
3 -0.34
30 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
5 -0.17
6 -0.43
7 -0.57
8 -0.57
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
6 12 13 14 15 18 20 rings
6 16 21 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0434EFA900000001

> <PUBCHEM_MMFF94_ENERGY>
79.5529

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 18268156357567586905
11513181 2 17985832527472853543
11578080 2 13046814369190991020
12156800 1 17906979947248589337
12293681 4 18334298660294016138
12553582 1 18338815475983752882
12788726 201 18336541603937572728
13402501 40 18187640340408877861
13911987 19 18189917446840226038
14681490 219 18412255138984579205
14931854 50 18335697183492305997
15210252 30 18187926218144266132
15238133 3 17895178992332631130
17138139 8 17621841376699720317
19930381 70 17977944910760552147
20567600 299 17982725573884990216
21197605 99 17907038187728179801
21860390 5 18269835474957917404
221357 26 18409722959431611583
238 59 17691106554541205359
3014063 31 18410571769033073380
3052486 1 18119513363470813800
340366 18 17988077919279859055
3524813 1 18040704883691293239
354706 35 17257636245954075589
5171179 24 18202558485054400656
6438718 38 18057050094674255840

> <PUBCHEM_SHAPE_MULTIPOLES>
536.66
9.91
4.8
1.7
0.35
6.27
-0.64
-2.41
5.04
-0.18
-0.95
1.67
-0.68
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
1139.013

> <PUBCHEM_SHAPE_VOLUME>
300.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$