70403011
  -OEChem-04242418243D

 25 26  0     1  0  0  0  0  0999 V2000
   -0.9759    1.2297   -2.3205 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -2.1333   -1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -1.8815    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    0.8159    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    2.2986    0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    1.4261    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -0.0186   -0.2460 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5305   -0.0265    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -1.4228   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4636    0.5169   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9553   -0.5958    1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8216    0.4911   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3133   -0.6216    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -0.0782    0.6920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134    0.4476    1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610    2.9303    1.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3601    2.7409   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746    1.2816   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    1.4729    1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1502    0.4232   -1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2481   -1.0331    1.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5615    0.9101   -1.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445   -1.0666    2.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205   -3.0350   -1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039   -0.0989    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70403011

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
12
15
8
7
5
11
9
6
16
14
3
13
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.1
16 0.1
17 0.1
18 0.1
19 0.1
2 -0.65
21 0.15
22 0.15
23 0.15
24 0.5
25 0.15
3 -0.57
4 -0.19
5 -0.2
6 -0.2
7 0.3
8 -0.14
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 2 3 9 anion
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
043243C300000001

> <PUBCHEM_MMFF94_ENERGY>
35.5481

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18341610473127719072
107287 299 18337118946379091540
11031198 65 18342179998296496280
12326174 3 18272660012955692098
12423570 1 11072646553586476020
12524768 44 17967817188618357145
12759256 9 18201429225923729014
13538477 17 16559021714556546373
13839132 238 17532070740236571924
13898156 1 16271632430102806140
14817 1 16763975307347926047
15219456 202 18333448737800067488
15309172 13 18268709605010720424
15775835 57 17131839806075030041
16945 1 18189902091867548473
18175812 5 18115306816202416328
18380122 1 18113896108508637301
19049666 15 17897713280445177816
19765921 60 16986857171986144672
19837323 101 14835021635593948385
19873495 37 16915954043661367637
20379382 53 18200329735438207245
20645464 45 18040711485224747641
20645476 183 16989123175726117453
21061003 4 18126011464000404694
21947302 44 18336816507551094633
22802520 49 17896601691532726759
23211744 41 17970041457475572693
23402539 116 17605818421533646755
23526113 38 17830159221626162614
23557571 272 17675922123115846901
23559900 14 17459469945175119810
23598291 2 17418096473087172677
25610 171 17168143446878472081
2748010 2 17749112184160623571
3286 77 18337674109731001967
430814 3 17274553129646751212
528862 383 18273498978802951962
68419 9 16558453258143893140
77492 1 16917065555454018841
81228 2 17313103008635074557
8272917 22 17988657254912756851

> <PUBCHEM_SHAPE_MULTIPOLES>
278.24
4.41
1.99
1.63
0.64
0.14
-0.56
-0.57
1.38
-1.33
-0.49
0.4
-0.17
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
576.321

> <PUBCHEM_SHAPE_VOLUME>
160.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$