3383868
  -OEChem-06192423183D

 25 25  0     0  0  0  0  0  0999 V2000
    4.2549    0.4780    0.7690 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8513   -1.7887    0.4214 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1511    0.2703   -0.4773 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2251    0.2781   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9071    1.4763   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917   -0.9450    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9174   -0.9324   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814    1.4638    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9737    0.2532    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    2.7879   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -2.2391    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785   -0.7287   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   -0.3737   -0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4175   -1.8775   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8284    2.3879    0.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0440    0.2574    0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    1.1630   -0.7514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    2.7930    0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    2.9929   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    3.6174    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -2.9213   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -2.7143    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1004   -2.0938   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4898    0.2724   -1.4608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0484   -1.2842   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3383868

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
3
6
4
2
7
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 0.14
11 0.14
12 0.57
13 0.35
14 0.15
15 0.15
16 0.15
17 0.37
2 -0.57
3 -0.55
4 0.12
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
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>
2

> <PUBCHEM_CONFORMER_ID>
0033A23C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.1323

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18270960125177176964
10989021 7 18267586994943155989
11132069 177 18411700976206950728
11806522 49 18194117653623693719
12382932 28 18411700963190147682
13024252 1 16081379522739622589
13214271 11 18343294890354867428
15375462 189 18187370943006888619
15669948 3 18410854317677729015
16945 1 18337958874510165173
193761 8 18267307723759558221
20510252 161 18127976304285500961
20528008 55 18342451500300993436
20645477 70 17833824255403130631
20871998 184 18202285796921180127
20871998 22 18270695249837745407
21029758 11 18343293765516950077
21650355 55 18409722967467781432
22213442 358 18340205305482731613
23402539 116 18338506526080371454
23552423 10 18119536676595487597
23557571 272 18201169788344904740
23559900 14 18341329977725318390
2748010 2 18341045315360725653
3312278 4 18335704935697329835
34934 24 18409159991992365539
5493415 88 18265895946170165963
6333449 129 18341610386806341068
7364860 26 18054231208954155721
75552 356 18411704266072641839
81228 2 18266193750480972489

> <PUBCHEM_SHAPE_MULTIPOLES>
258.55
6.17
2.38
0.73
5.32
0.79
0.02
-1.77
0.92
-1.42
0.07
0.31
0
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.209

> <PUBCHEM_SHAPE_VOLUME>
153.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
