2392399
  -OEChem-06192423173D

 31 31  0     0  0  0  0  0  0999 V2000
   -3.8784   -1.7352    0.3175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -1.6596    0.3778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194    0.5304   -0.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.5391   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079    0.2875    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4053   -0.4868   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317    0.2386    1.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.5361   -1.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -0.7833    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462    1.7803   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4521   -0.5632    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    2.6903    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -0.3021   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    1.5305   -0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -0.6567    1.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.0752    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019   -0.2411   -2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0178   -1.4918   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -0.0080    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    1.2312    1.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    0.4112   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3076   -1.3254   -1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -0.7440    0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -1.7927    0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713    2.2893   -1.4483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    1.6089   -1.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    2.2136    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197    3.0008    0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    3.5949    0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767    0.5091    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -0.1140   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2392399

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
10 0.3
11 0.57
13 0.35
2 -0.57
3 -0.66
4 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0024814F00000001

> <PUBCHEM_MMFF94_ENERGY>
20.3237

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18187931741561430971
10618630 7 18408323315099053927
11543360 7 14707488165582127379
12032990 46 18336549416842026715
12716758 59 18196372511696530796
12932764 1 17560794412297218558
14252887 29 18269279126206037059
15219456 202 17846210025733780432
15501101 241 17703794781265583835
15848700 24 18339355374879436039
16752209 62 18113606868626603447
16945 1 18410013221352272782
17844478 74 18060136539693260856
18380122 1 18059848493595896352
19049666 15 17915180109416197486
20281407 28 18413395340636560599
20510252 161 18411697677487568305
20711985 344 18336273353302296601
20715346 28 17846207822547406852
20871998 184 18342735208813523263
20871998 22 18339926025445299305
21296965 67 18336545027421970677
21930827 45 18197219144018592644
22112679 90 17823149955247651684
22802520 49 17844528803719739756
228727 97 17676786347576201292
23402539 116 18410001143957107663
23402655 69 13912590671977124991
23526113 38 17414997942045995078
23532345 42 18339921644420609715
23557571 272 18411984676303989196
23559900 14 18339640028258474822
23598291 2 17532385179577727606
2748010 2 17702941423046335780
276578 36 17833558885825409417
31174 14 17774715471722151080
6049 1 17988927730346645856
7364860 26 17763752387584862305
77492 1 17240767237717202764
81228 2 18337118886450191537

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
5.76
2.03
1.16
0.6
1.21
0
-2.95
-0.6
2.11
-0.14
-0.85
0.02
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.335

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
