6524782
  -OEChem-04232416223D

 34 36  0     0  0  0  0  0  0999 V2000
    6.0162   -1.2115    0.1841 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1336   -0.3349    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -2.3245   -0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4976    2.1654   -1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5426    1.9301    0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858   -0.2364    0.1181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    0.9560    0.5389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0279   -0.4987   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5547   -0.4543    0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883    0.8188    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7405   -1.1982   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2310   -0.9942   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    0.6141   -0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0621   -1.7452    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6903    1.8693    0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8199    0.3945   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4698   -0.2909   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -1.9649    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -0.8951    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1117    0.4760   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7001    1.5426   -0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2758    0.9515   -0.5144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430    0.4304    0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3124   -2.0019   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0611    1.6228   -0.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201   -2.6016    0.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    2.2073   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659    2.7374    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825    1.5179    1.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122   -2.9744    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7994    0.6802   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0423    1.5943   -0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8977    0.5056    1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932    2.9364   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 22 23  2  0  0  0  0
 22 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6524782

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
9
6
8
3
10
4
7
12
1
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.37
11 0.62
12 -0.11
13 -0.15
14 -0.15
15 0.06
16 0.09
17 0.09
18 -0.15
19 0.18
2 -0.28
20 -0.15
21 0.63
22 -0.15
23 -0.01
24 0.15
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.65
5 -0.57
6 -0.11
7 -0.51
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 acceptor
3 4 5 21 anion
5 2 17 20 22 23 rings
5 6 7 8 10 11 rings
6 9 13 14 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00638F6E00000005

> <PUBCHEM_MMFF94_ENERGY>
82.0136

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17905605507177282210
10906281 52 18130803230843599387
11287383 113 17821450170627043873
12107183 9 17619631276327093394
12166972 35 18041002829989319124
12236239 1 18413669123316190735
12403259 415 17967525744716552397
12596602 18 17894914048716581161
12616971 3 18412535514117339742
12788726 201 17775012262663340737
13167372 99 18339643343356360521
13533116 47 17095795508745831706
13760787 5 18341607105926191191
14251764 18 18202848764887634377
14341114 176 18334299764232050811
14528608 73 18272368702150309445
14790565 3 18272093768926047769
15183329 4 17846503625123476021
15196674 1 18411979199703871542
15342168 16 17750521852699066820
15348495 7 17531252798158988393
17844677 252 18114466669450120957
19489759 90 16153428320874419453
20281389 69 18408602557157052757
20612939 158 18334581235483474012
21033648 29 17313375708893112997
21236236 1 18200876159038540513
21267235 1 18340211799948381154
21792934 111 18341601582192359361
23081809 10 18131628976750022847
23402539 116 18059847368530788511
23522609 53 17845113864397384561
23559900 14 18342168999164488626
29717793 49 17917994949715240694
300161 21 18342170094027766359
3004659 81 18411699859979625498
335352 9 18411136927496561822
34797466 226 16271931561811773232
34934 24 18341888645153318294
350125 39 18410854322415554476
3545911 37 18334014982072655870
397830 11 17096666455341641601
4073 2 17822297923877795106
4340502 62 17385443219593971555
474 4 18113621235571783388
5104073 3 18336540620448454866
5283173 99 17823129039179186117
542803 24 17703791418511880353
54446538 1 18412544271650335280
59755656 215 18271247106028077262
59755656 520 17385722495669252627

> <PUBCHEM_SHAPE_MULTIPOLES>
441.76
15.72
2.05
0.9
5.71
0.17
0.1
3.82
0.1
-2.49
0.14
0.44
0.19
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
965.632

> <PUBCHEM_SHAPE_VOLUME>
241

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$