2801411
  -OEChem-09192602313D

 39 40  0     0  0  0  0  0  0999 V2000
    2.1181   -2.4925   -1.8592 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7074   -0.3078   -0.6865 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1576    1.6854   -0.0312 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5053    0.1187    1.4362 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890   -2.1438    0.5360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    0.2169    0.0443 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -2.1010    0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    3.4337   -1.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6947    2.9113   -0.1044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    0.1461   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    0.2643    1.0395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190    0.1781   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    1.3631   -0.2568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5204   -0.9979    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9150   -0.9890    0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    0.1958    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9070    1.3719   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -0.9521    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -0.6619    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4943   -0.0209    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6841   -1.3106   -0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0334   -0.9752   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095    2.6089   -0.5372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5725    0.5643    1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9312    0.3603    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -2.9629   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5997    0.4966    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0576   -1.9529    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    2.2848   -0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    1.0280   -0.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238   -1.4584   -1.4118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8732    1.3157    1.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4661   -3.8401   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778   -2.4196   -1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237   -3.2989   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3186    1.4926    1.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309   -0.2590    2.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6827    0.4710    1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435    4.2694   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  1  0  0  0  0
  6 27  1  0  0  0  0
  7 18  2  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  0  0  0  0
 11 19  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  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
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 24 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 27 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2801411

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
7
10
2
13
11
4
8
3
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.18
10 -0.55
11 -0.62
12 0.12
13 0.09
14 -0.15
15 0.08
16 0.08
17 -0.15
18 0.54
19 0.4
2 -0.34
20 -0.14
21 0.18
22 -0.15
23 0.63
24 0.16
25 1.16
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.34
30 0.37
31 0.15
32 0.15
39 0.5
4 -0.34
5 -0.36
6 -0.36
7 -0.57
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 11 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 23 anion
6 11 19 20 21 22 24 rings
6 12 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CONFORMER_ID>
002ABF0300000001

> <PUBCHEM_MMFF94_ENERGY>
99.8282

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.811

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18265050220292652911
10411042 1 18191306199099017851
10498660 4 18190458251467586740
11595378 159 17822562824749387072
12107183 9 17248625284502519032
12236239 1 16950280698328731786
12403259 415 18201991128174246760
12596602 18 16877943858497260472
12616971 3 17022912271712032647
12730499 353 18130792231137325462
12788726 201 18114176377180092441
12838862 33 18262785312518140725
12916748 109 18261676991479690168
13383665 225 18193864585772182740
13402501 40 18413670214417219120
13533116 47 17458336408800231186
15183329 4 11312063144982620976
15927050 60 17478049827220575316
15961568 22 18333736836228895972
17349148 13 17167868551601800379
17980427 23 18187087303298160903
19141452 34 18272092704222421023
21033648 29 18059000783564318888
21033650 10 17825690871333213780
21133410 32 16818624037521776350
21267235 1 18336549430254507923
21315764 268 18259978272101734404
23402539 116 18335978748362863158
23557571 272 18339364063255533749
23559900 14 18272927250258053353
23622692 118 18198619038145334983
335352 9 18408037430272124909
34934 24 18334851681169122683
350125 39 18411701019262554104
3545911 37 18343584023031406938
4073 2 18412269462194570323
4325135 7 18334860515209735052
469060 322 17895773798254178929
5104073 3 18191025590882372585
59755656 215 18273500048455744894
9981440 41 17894916178809643043

> <PUBCHEM_SHAPE_MULTIPOLES>
496.39
15.88
2.89
1.1
9.13
0.49
-0.12
0.25
3.08
-2.88
-1.3
0.37
-0.06
1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1062.199

> <PUBCHEM_SHAPE_VOLUME>
278.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$