9882972
  -OEChem-05102422313D

 33 35  0     1  0  0  0  0  0999 V2000
    3.5877    2.2610    0.7780 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3907    1.8693   -0.4559 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124    0.2423   -2.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1385   -0.9914    2.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8018   -0.8204    0.5384 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941   -0.4978   -0.1345 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.3015   -0.1361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9468   -0.4779   -0.8462 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9859    0.6282   -0.8152 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9201    0.1526    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -0.5020    1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -0.1698   -1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4789   -0.8336    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7348   -0.4180   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    0.7493    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828   -1.5315   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.8024    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    1.9354    0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -1.4786   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292   -0.3117   -0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9622   -0.3061   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -1.3692   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5018    0.7575   -1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6148   -0.6012   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4969    0.9627    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6941    0.1843    2.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910   -1.4174    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9402    1.7601    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858   -2.4468   -0.8279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352    2.8068    0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996    1.8073    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715    2.1677    1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4382   -2.3568   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  3  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9882972

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
11 0.3
12 0.57
13 0.69
14 0.12
15 -0.14
16 -0.15
17 0.18
18 0.14
19 -0.15
2 -0.68
20 0.07
21 0.48
28 0.4
29 0.15
3 -0.57
33 0.15
4 -0.57
5 -0.66
6 -0.24
7 -0.56
8 0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 7 acceptor
5 5 6 8 12 13 rings
5 5 8 9 10 11 rings
6 14 15 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0096CD5C00000001

> <PUBCHEM_MMFF94_ENERGY>
81.3242

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.884

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18343863333903750012
12236239 1 17060621096422303702
13140716 1 18199743825470908026
13581323 91 16081080493756793554
13583140 156 18272652363772035799
15219456 202 18335137621961988873
15375358 24 18408603673600415658
16752209 62 15482675650011124915
17980427 23 14908180880037555808
1813 80 17487638337856566038
18186145 218 18113326518504043444
192875 21 16845577534451838880
19862831 5 16702303472507356885
200 152 17560799918134087890
20645476 183 17131827711884701791
20645477 70 18202285810001137214
21267235 1 18130795559267241142
2297311 6 17022627455298101950
23175994 123 18409173203190663220
23402539 116 16732699462862450558
23557571 272 17458061538855259596
23559900 14 17531245024732808690
2838139 119 18129940079872751641
4409770 3 15251920873837987078
474 4 17916577790896317144
5104073 3 18200590422858024274
5265222 85 17313968410676421746
542803 24 18040719169089954142
602551 16 17023188283358194898
7495541 125 17604154808858899348
77492 1 17060339634372686439
8272917 22 17916877819957880991
9981440 41 16121583405990679842

> <PUBCHEM_SHAPE_MULTIPOLES>
401.49
10.13
1.68
1.35
4.18
0.88
0.04
0.56
0.16
1.35
0.03
-1.46
-0.18
0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
868.866

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$