40457237
  -OEChem-04162407193D

 23 23  0     1  0  0  0  0  0999 V2000
    2.3473   -1.7220    1.0807 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0177    1.7334   -1.0805 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2633   -0.5345    0.1977 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6651    1.3236    1.7761 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6608   -2.6608    0.1877 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5664    0.9918    0.7837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2638   -1.1077   -1.7503 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    0.4237   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -0.3700   -0.1105 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0622   -0.3085   -0.8391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.0221   -0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771    0.4840    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894   -1.0226    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7990    1.2916   -0.5261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -0.7092    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1057    1.6049   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9543    0.6044    0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    0.6669    0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182    1.3683   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6637   -0.8647   -1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    2.0822   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -1.4881    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    2.6327   -0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40457237

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
33
85
43
84
77
25
81
13
29
14
68
52
62
15
51
21
60
44
65
61
76
11
18
49
54
28
3
58
26
59
63
74
69
82
37
6
45
42
38
40
50
73
23
20
17
66
31
24
46
80
2
39
22
30
75
72
48
53
27
86
8
71
55
7
10
83
9
78
67
32
64
34
4
35
19
79
12
57
56
41
5
70
47
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.29
10 0.42
11 0.09
12 0.87
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 0.18
2 -0.29
21 0.15
22 0.15
23 0.15
3 -0.29
4 -0.29
5 -0.18
6 -0.18
7 -0.57
8 0.06
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 7 acceptor
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0269541500000001

> <PUBCHEM_MMFF94_ENERGY>
38.5689

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 17846489335952080416
11265709 11 17907298011674725095
11405975 8 18411976984107005826
12107183 9 17540245454507012672
12119455 92 17632294566582205295
12236239 1 17095531694669126309
12251169 10 18333733515659395829
12500047 106 18410849962644155354
12507560 40 17823133432750692973
12596602 18 17168152264457127617
12633257 1 18041270041415997696
12670543 26 10375594742658129993
12892183 10 17676773067874828169
13533116 47 18264482902146540819
13675066 3 18272363201088350994
14252887 29 16081090346617408128
14289901 80 18187363242220139040
14341114 176 18334579010542702088
14341114 328 18259706726392761488
14445660 50 18261395580400072175
15295992 7 17774996925308414896
15309172 13 17489588982393578758
1813 80 15719680857435411110
19050596 39 18187363259552897840
19862831 5 13758354474871617886
20510252 161 18341897325498735401
20645477 56 18412545401216145525
212847 35 18202284706337207168
23402539 116 18412821400573712855
23503953 91 18261385685286052216
23557571 272 18199765789379680919
23559900 14 18341342102001530414
3545911 37 18410576158695059756
449060 50 18113620079529196756
474 4 17241335823042568636
5104073 3 18262235633428056936
633830 44 18335421322349035222
7097593 13 18187916253772387090

> <PUBCHEM_SHAPE_MULTIPOLES>
355.2
10.75
2.09
1.23
0.26
0.8
-0.11
-3.76
-2.92
-0.28
-0.09
0.89
-0.17
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.614

> <PUBCHEM_SHAPE_VOLUME>
221

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$