21804
  -OEChem-10201909193D

 29 29  0     0  0  0  0  0  0999 V2000
   -0.6515   -2.9263    1.4064 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.0537   -0.1923   -0.0194 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0717    1.9966   -1.4082 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7386    0.4047   -0.6781 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188   -0.0798   -0.2300 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868    1.7524    0.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7473   -0.6720    0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5461    0.5963   -2.1562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.4946   -0.6019 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -1.3114   -0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311    1.7268    1.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6187   -0.5860    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0960   -1.5532   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403    3.1067    2.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3743   -1.5703    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7583   -1.4374    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3382   -0.3396   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4967    0.5899   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -2.1195   -0.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -1.2683   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    1.0007    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531    1.4311    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5036   -2.4982   -0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7712   -0.7403   -0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780   -1.5800    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454    3.1235    3.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    3.8463    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3239    3.4191    1.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -2.1901    1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  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  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21804

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
27
31
11
18
39
6
2
15
38
35
16
21
34
12
17
10
24
20
7
13
26
9
5
25
19
4
30
23
40
28
22
3
37
29
14
32
36
33

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.28
11 0.28
12 0.39
15 0.18
16 -0.15
17 0.18
18 0.49
2 -0.18
29 0.15
3 -0.18
4 1.51
5 -0.55
6 -0.55
7 -0.35
8 -0.7
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 8 acceptor
6 9 12 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000552C00000001

> <PUBCHEM_MMFF94_ENERGY>
23.4256

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18343300328152774554
11089746 13 18202002089389747769
12403259 226 18338796818492935411
124424 183 18343018865765417534
12507560 14 17988928859780568142
12507560 18 18339929220732286330
12788726 201 18127129668011369770
13134695 92 17918267662895824952
14115302 16 18187659023706597446
14866123 147 17046276593202378586
15042514 8 17896052090823777075
15295992 7 18340778129966913147
16752209 62 17749377192348590687
17804303 29 18333455352028851086
18186145 218 18409720786225554185
19049666 15 18412259575274248336
20832881 197 18342461404753898363
21041028 32 17846221029324422945
21524375 3 18335706022862366271
23175994 123 18202571648479809162
23402539 116 17417526900162123662
23419403 2 18200573840337758580
23493267 7 16588027905281759281
23526113 38 18342461443445734970
23559900 14 18262799686802918405
2748010 2 18046350996486307811
3286 77 18272373096255300645
350125 39 18115025187324132421
5845 1 16055499192306915304
59755656 215 18114461146412510623
7226269 152 18268426824732957168
81228 2 17756706699973715987
9981440 41 17195984369472687936

> <PUBCHEM_SHAPE_MULTIPOLES>
351.43
7.95
2.89
1.62
1.24
0.59
0.31
-2.26
-1.91
0.76
1.87
0.63
1.06
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
667.453

> <PUBCHEM_SHAPE_VOLUME>
220.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$