2803012
  -OEChem-05112407343D

 24 25  0     0  0  0  0  0  0999 V2000
   -1.2607    1.1578    2.4144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4307   -1.0547   -0.1553 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6084    2.4218   -0.5876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -1.5480    0.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6820   -1.6031    0.2537 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    0.4008   -0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.5562    0.2179 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    0.5086   -0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2711    0.6529   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902    1.2027   -0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237    1.2217   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1420   -0.9458    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526    0.5937    0.9335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    0.1914   -1.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   -0.9647    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    0.0634    0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1452   -0.3393   -1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385   -0.4032   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    2.2687   -0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    0.2346   -2.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5374    0.8478   -0.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3698   -2.5524    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854    0.0127    1.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5974   -0.6987   -2.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 21  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 20  1  0  0  0  0
 16 18  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2803012

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.18
11 0.62
12 0.62
13 0.18
14 -0.15
15 0.69
16 -0.15
17 -0.15
18 0.18
19 0.15
2 -0.18
20 0.15
21 0.37
22 0.37
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.49
7 -0.49
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
5

> <PUBCHEM_CONFORMER_ID>
002AC54400000001

> <PUBCHEM_MMFF94_ENERGY>
50.0883

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.562

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17095527266468212410
11471102 20 18333731329758321508
11578080 2 17843934062461287153
11615757 297 18410577270933392334
12236239 1 18131634491203161837
12500047 106 14851608777905805072
12916754 54 18408040710646008965
13581323 91 17060338504711709740
13862211 1 18262234409900973282
15219456 202 17821727251778572141
15375462 189 17988359368813280015
16945 1 18334859403029450548
17862501 102 18202001001918795178
1813 80 18198356074055241982
19422 9 18202006529573210685
19784866 240 18411140199311939031
200 152 18412822478183229335
20279233 1 17168145654169701105
20600515 1 15769770303945343609
20645477 70 18187362142740120734
20671657 53 18334574599110200772
20871999 31 15719396096660681575
21267235 1 18411143523616820919
22112679 90 17704076191833992729
23402539 116 16128363857991867917
23557571 272 15482402992533818408
23559900 14 15791735213246962120
26918003 58 18413387635966333083
3286 77 18261111872087925084
474 4 17912919775603540768
602551 16 15841260558119710559
77492 1 18060143154101249749
90316 7 17131559357896144817

> <PUBCHEM_SHAPE_MULTIPOLES>
346.6
8.56
1.7
1.36
1.28
0.22
-0.37
-3.65
0.09
-1.25
-0.22
0.84
0.54
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.388

> <PUBCHEM_SHAPE_VOLUME>
193.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$