40457238
  -OEChem-04242413353D

 23 23  0     1  0  0  0  0  0999 V2000
    2.2645   -1.6805   -1.1069 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2081   -0.6149   -0.3370 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1281    1.6420    1.1014 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    1.3678   -1.7571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -2.6433   -0.1535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5583    0.9239   -0.8480 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2614   -1.0437    1.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1965    0.4669    0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -0.3600    0.1090 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0609   -0.2509    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3393    0.0038    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.4642   -0.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1561   -1.0159   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8275    1.3077    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4607   -0.7316   -0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1321    1.5921    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9487    0.5724   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    1.3956    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8622    0.7426   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529   -0.8802    1.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048    2.1124    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0994   -1.5255   -0.8174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993    2.6126    0.2115 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>
40457238

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
0269541600000001

> <PUBCHEM_MMFF94_ENERGY>
38.76

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18272368672386556766
12173636 292 18411696556891390245
12236239 1 18040994029611255043
14790565 3 18199475364150646233
15342168 16 16660656188255595551
15375358 24 18202280324921679126
18186145 218 17821727239067561454
200 152 16558750096324096994
20279233 1 17989492922183117094
20645476 183 18186795890373956859
20645477 56 18410012139279080961
20645477 70 16773801389884626540
20671657 53 17060626581475264776
20871999 31 18202281390532549953
21033648 29 14779815126956988396
22079108 93 16732990842661233553
23402539 116 18411973672201923871
23402655 69 18334017202892475508
23557571 272 18264220260205790375
23559900 14 18201434809655397248
2838139 119 16372105782034010645
3472631 163 18040718095010715381
351380 180 18413666920562463864
3545911 37 18410013225641919876
3759504 43 17967531285931668019
4028521 119 18334292054813454725
474 4 17821733831678921488
58051976 378 17988646272459912958
59755656 520 16732703848277189875
633830 44 17386006221524667746
69090 78 18411698768477696543
9709674 26 18130795542246024070
9971528 1 18113898261184077612

> <PUBCHEM_SHAPE_MULTIPOLES>
355.2
10.69
2.05
1.26
0.24
0.8
0.07
-3.6
3.13
-0.23
0.1
0.87
-0.17
0.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
673.677

> <PUBCHEM_SHAPE_VOLUME>
221

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$