4085011
  -OEChem-04252416433D

 28 30  0     0  0  0  0  0  0999 V2000
   -1.4527    0.1259    2.5831 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.9490   -0.5755   -0.2871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3953   -2.0325   -0.1903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    2.6307   -0.1385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    0.2817   -0.1369 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7966    1.7574   -0.1835 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2233   -0.6133   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6936    0.6917   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7695   -0.8638   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4972    0.0732   -0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189    1.6182   -0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1300   -1.6770    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    0.9490   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2177   -0.0114    1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1373   -0.0406   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021   -1.4219    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704   -0.1103   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.2122    0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170   -0.2416   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2469   -0.3274   -0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    2.6985   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903   -2.7083    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4436    1.9679   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5778    0.0248   -2.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.2470    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    0.0865    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -0.2795    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0098   -0.3296   -2.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4085011

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.12
11 0.69
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 -0.57
5 -0.24
6 -0.55
7 0.09
8 0.12
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
003E551300000001

> <PUBCHEM_MMFF94_ENERGY>
74.5369

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17968386662854084658
11471102 20 18408040727978774436
11796584 16 16370724820745770282
12011746 2 18261116270403493734
12236239 1 17847063294143811239
13140716 1 18194115455365238368
13533116 47 17704354346985749254
13862211 1 18410289186456083590
13965767 371 16624661300256856065
14386348 63 17894352189405323147
15196674 1 18338233769707845636
15375358 24 17821730550418749168
15848702 151 17917437471244381366
16945 1 18410016550685215188
17349148 13 18202567284614052122
17357779 13 18261666004558072340
17862501 102 17632859719911845474
1813 80 18200607920728744364
200 152 18343580737813916075
20279233 1 17676211268645782922
20645477 70 18334574612370071150
21267235 1 18411704258015827622
221357 26 18259974973450501517
23175994 123 18113060436943582861
23184049 59 18412267250512421574
23402539 116 18343578521194177070
23557571 272 14620528825774864361
23559900 14 16732706039090169042
26918003 58 17967533471705641450
2748010 2 17977950412740310740
2871803 45 18187927240440940514
34797466 226 16081380647810376374
439807 62 18127403683073817727
465052 167 18412549824769132326
474 4 17843955086484099440
5104073 3 18267857294968753688
5283173 99 17896591804576638357
602551 16 15194991799678462774
77492 1 17775290486407518061

> <PUBCHEM_SHAPE_MULTIPOLES>
393.63
10.16
1.69
1.31
2.37
0.49
-0.78
-2.82
1.08
-1.41
0.14
1.45
0.04
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.971

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$