21691644
  -OEChem-04192414373D

 24 24  0     1  0  0  0  0  0999 V2000
    2.1892    0.4799    2.0062 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -2.4611   -0.9632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413   -2.4351    1.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -0.0352    0.3894 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1972    0.4856    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131    0.3831   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8900   -0.3817    0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8641    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228   -0.0870   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747    0.1294   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2846    2.3754   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    1.5080   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.8254    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6206   -1.1248    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -0.0485   -0.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    1.4713   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8301    2.5604    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022    0.3932   -2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766   -1.1717   -2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0147    0.1615   -2.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -0.5334   -0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4386    3.4487   -0.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722    1.9062   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0075   -3.4324   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21691644

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
3
17
7
13
6
4
14
15
18
16
10
5
2
11
9
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 0.63
17 0.15
2 -0.65
21 0.15
22 0.15
23 0.15
24 0.5
3 -0.57
4 0.43
5 -0.14
7 0.09
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 13 anion
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
014AFCFC00000001

> <PUBCHEM_MMFF94_ENERGY>
35.1872

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17976256841956510638
12423570 1 12073489854690263251
12524768 44 18053947534895946353
12716758 59 18338529577069388452
13538477 17 17894910775671893882
13898156 1 17894904161686151440
14181834 199 17255374056518944653
14761567 1 17245537146728659754
14817 1 14609623796430785028
15207287 21 17631440190561008206
16945 1 18270668865906217969
19837323 101 18119278127843135452
20511035 2 17759508985470935563
20645476 183 17603877701320518678
20711985 344 18265619959961374830
21040471 1 18338228267532888640
21061003 4 16701203978803242164
22802520 49 18198648612514369846
23211744 41 17772721971205029272
23552423 10 17685783419498622013
23559900 14 18200315404256233158
2748010 2 18267579118131286685
430814 3 17459776768515450980
5084963 1 18199753548380041200
576247 118 17543951195334723270
68419 9 17822288037226595352
7364860 26 17407663031125781505
81228 2 18267865158584295787

> <PUBCHEM_SHAPE_MULTIPOLES>
257.67
3.31
2.51
1.49
0.68
1.25
0.04
-1.21
0.51
-1.36
-0.12
1.56
0.08
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
522.274

> <PUBCHEM_SHAPE_VOLUME>
151.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$