2789
  -OEChem-04232415303D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.0754   -4.4844    0.9755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    2.9072    0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585    2.9475   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181    0.6075    0.3481 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    0.6940   -0.6072 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -0.5457    0.2487 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -0.5066   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4412    1.9205    1.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0192    1.8674    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3595    1.9162    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015    0.4293   -0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883   -1.8016    0.6307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806   -1.7328   -0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4738    0.6070   -1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -2.9882    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9133   -2.9547   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -0.5080   -1.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7862    1.1965    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4678   -0.6804   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1212    1.0240    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    0.0855   -0.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    2.8522    1.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6741    1.1096    1.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0833   -1.8591    1.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5058   -1.7600   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301   -0.0737   -2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.2708   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6338    1.5890   -2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4959   -3.8649   -0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3902   -1.0849   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5835    1.8891    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -1.4020   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8976    1.6092    0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016   -0.0491   -1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2789

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.57
11 0.12
12 -0.15
13 -0.15
14 0.3
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.29
5 -0.48
6 0.12
7 0.12
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 8 anion
6 11 17 18 19 20 21 rings
6 6 7 12 13 15 16 rings
7 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000AE500000001

> <PUBCHEM_MMFF94_ENERGY>
104.2271

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 17835796774229441054
10906281 52 18129395950381397944
10967382 1 18412262822184855089
1100329 8 18409162199801527282
12553582 1 17980191990268509635
12716301 132 17762323013836524096
12730499 353 18334862744798895515
13004483 165 17038087434661263155
13140716 1 18410006637336551291
13583140 156 17829353306164253745
14178342 30 17985240071510586265
14787075 74 18201425949206469986
15375462 189 18269276755758311131
16945 1 18411147917700407712
18186145 218 18410011069690020653
19591789 44 18338244884983260339
19784866 34 18410292549056637341
20291156 8 17836080074678086947
20691752 17 18410287029891819129
20905425 154 18129380397682041220
21421861 104 18193552277145580545
21452121 199 17757536474279810538
21452121 99 18046621484799148562
21634736 98 18271246019195148598
22112679 90 17772754875049431385
22182313 1 17624714731632683540
2255824 54 18337950095444271615
22907989 373 17325772972593982493
2334 1 18268427008852022403
23388829 49 18050846620153544978
23419403 2 17607845808715273107
23598291 2 18056205674202614901
238 59 18408888434053235899
25 1 18410011069589481829
257057 1 17616804440675074074
2748010 2 16757744430819737473
3323516 105 18340488984157668207
34934 24 18059284384017350293
352729 6 17691676101522266721
4409770 3 17546159070886676262
474 4 18409162242455216293
484989 97 18262812893849348955
633830 44 18343305907120425413
6442390 28 18190753109889445835
6992083 37 16826440207899759570
7097593 13 17834677098115098115
7364860 26 18270670983198468411
7471813 234 18053924191722449071
81228 2 16605172288934692114
84936 182 18343297084888314793

> <PUBCHEM_SHAPE_MULTIPOLES>
412.34
6.06
4.27
1.18
5.68
3.4
-0.23
-1.82
-2.47
-3.15
1.67
-0.07
-0.06
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.867

> <PUBCHEM_SHAPE_VOLUME>
224.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$