6953
  -OEChem-04162419133D

 18 18  0     0  0  0  0  0  0999 V2000
    2.9566    0.0011    0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    3.5141   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5098   -3.5138    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4439    2.4804    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -2.4788   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996    1.0965    0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5988   -1.0988   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1912    2.4645   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1931   -2.4638    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9913   -0.0009    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5206    1.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216   -1.2079    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5712   -0.0005    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742    1.2077    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -1.2083    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252    2.1453    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -2.1462    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  6   2  -1   3  -1   6  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
6953

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 0.91
11 0.13
12 0.13
13 0.13
14 0.18
15 -0.15
16 -0.15
17 0.15
18 0.15
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 11 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00001B2900000001

> <PUBCHEM_MMFF94_ENERGY>
71.9472

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.995

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234989283184053
10967382 1 18338799030058032582
11471102 20 18337948996317311151
12553582 1 18050570634192764571
13140716 1 18266740370852391425
13380535 76 17980760755285383180
13380536 305 18339086015572840044
14251717 144 18411131472180967103
14648413 74 18408042905601007705
14790565 3 18338250326949969476
15442244 35 18124880058362187689
15490181 7 17904774614786110378
15490181 8 18051965119699711806
16945 1 18410573985330792709
17990270 104 18409164390144579763
19591789 44 18265622163464337486
20510252 161 16756635032198566136
20645476 183 17753625833916683996
20645477 70 18335128835287381695
20711985 365 17616532856933965575
20871998 184 17336173875883080263
21501502 16 17761780563756815674
21524375 3 17972310978303228705
2334 1 17978229692239497377
23419403 2 17534868967596579382
23526114 1 18410573976609008959
23552423 10 18412825802646152551
23557571 272 17408805415550383174
241688 4 17906172854142168250
2748010 2 18337670931222880204
3071541 12 18411423903445306285
352729 6 17762055845084580981
54173680 148 17113257741648234603
7364860 26 18411418410350595461
81228 2 17545319679183474761

> <PUBCHEM_SHAPE_MULTIPOLES>
280.98
4.36
3.73
0.56
3.38
0
0
0
0
-2.35
0
-0.02
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.001

> <PUBCHEM_SHAPE_VOLUME>
159.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$