68672
  -OEChem-04252411343D

 30 32  0     1  0  0  0  0  0999 V2000
   -1.0800   -1.3118    2.4086 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7333    4.3467   -0.7125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4231   -2.7895   -1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3295   -2.3789    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -0.2062    0.8004 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986   -1.6401   -0.7879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    1.8183   -0.5593 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0989   -0.5584   -0.4226 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.7530   -0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.8699    0.4422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699   -0.6463   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -1.6141   -1.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6635   -1.4612    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2176    2.1555    0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -0.9781    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -0.3828   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4525    3.2635    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    3.0437   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -1.0470    1.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953   -0.4519   -1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3285   -0.7841    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770   -0.7893   -1.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -0.0250    1.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    2.3076    1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095   -0.1243   -2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863    4.2621    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9107   -1.3045    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4567   -0.2473   -1.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050   -0.8377    0.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -3.5480   -1.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 21  1  0  0  0  0
 19 27  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68672

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
5
3
8
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.12
11 0.09
12 0.59
13 0.57
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 0.49
19 -0.15
2 -0.18
20 -0.15
21 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
30 0.4
4 -0.57
5 -0.55
6 -0.7
7 -0.62
8 0.28
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
6 11 15 16 19 20 21 rings
6 7 9 10 14 17 18 rings
7 5 6 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00010C4000000001

> <PUBCHEM_MMFF94_ENERGY>
72.2645

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18341335608037228928
104564 63 18339930311817834300
108634 29 17907563740741542749
11582403 64 16240888032428657253
11640471 11 17487069000896248561
116883 192 18268425729020671357
11725454 13 16957826749830803983
12363563 72 18337675200500162586
12403259 327 17098028792966098633
12553582 1 18341613689942569294
12633257 1 17534331529717650929
12788726 201 18046641013925831026
13134695 92 18408877447336696359
13140716 1 17907571785289218760
13681431 1 18338536203913801836
14790565 3 18121222244885596324
14866123 147 17398096167678858163
15309172 13 17834957846931209717
15420108 30 17986375905528993632
16945 1 18192418886662655788
17357779 13 18270393871976992246
1813 80 17772779111613563462
19049666 15 18041268937720185145
20600515 1 17676754431642868396
21524375 3 17476082804896283925
21731228 192 17545608215028703024
22182313 1 17915165824988097342
23419403 2 17899380217762132292
23526113 38 18115010987771842251
23558518 356 18119235182597466220
23559900 14 17531240652018296886
2748010 2 17984972701232673894
3060560 45 18128257981246721100
31174 14 18117289253358881739
3729539 64 17685253773091296020
404807 78 17245841347370039693
4409770 3 17047137532007210766
474 4 18052535762277235305
576247 118 18121811398375467786
5845 1 8639652790005754702
7364860 26 18269842075964032413
77492 1 17346601923761049743
81228 2 17976829687651809828

> <PUBCHEM_SHAPE_MULTIPOLES>
409.23
5.59
4.13
1.53
5.24
3.97
-0.39
-1.98
-0.52
-4.1
0.94
0.56
-0.85
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
881.928

> <PUBCHEM_SHAPE_VOLUME>
225

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$