50988895
  -OEChem-06192423233D

 31 32  0     0  0  0  0  0  0999 V2000
   -4.5868    1.8474    0.3865 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7788   -0.7353    0.5077 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6498    1.3966   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -1.0059    0.7813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -0.2635   -0.5200 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    0.2329   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    0.6514    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542   -0.3814   -1.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7501   -1.1361    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1121   -0.4989    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -1.5290   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9951   -0.0263    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    0.9930   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.2764   -0.0974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9262    0.7315   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3151    1.0079    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2570    1.5014    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7236    0.3949   -1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0354   -0.7611   -2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641   -2.0516    0.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -1.2666    1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -0.1335    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853   -1.8809   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879   -2.3718   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -0.7065    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9334    0.4475    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6581    1.8504   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    0.5466   -1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4566    0.4209   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503    0.2142   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3667    1.3107   -1.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50988895

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
12 0.28
13 0.28
14 0.57
15 0.35
2 -0.56
29 0.37
3 -0.56
4 -0.57
5 -0.73
6 0.56
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
5 2 3 6 12 13 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
030A075F00000001

> <PUBCHEM_MMFF94_ENERGY>
26.0108

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.498

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 16773791506937894866
11543360 7 12391508710925835066
12032990 46 12251897075422515986
12119455 92 18412255134188283142
12251169 10 14851608778180098281
13675066 3 18341325660871865762
13705890 14 12319736981537400542
14123255 352 18408319969594051565
14252887 29 14345791626291365104
14943859 89 18409725200961519130
14993402 34 17703794764491935456
15375462 189 8214141850101926645
15775835 57 18040996232950758717
16945 1 17060345157800849378
17844478 74 13984646054249008510
18186145 218 18113337487813490286
19026448 5 18114176475462919890
19784866 9 18338231557620288523
200 152 12103854466440981934
20233049 118 18202277009339042608
20281407 28 8718834179967478567
20645477 70 17202772488243616695
20711983 171 18408601478523850919
21256008 61 13758065312177786571
22485316 2 10303821968542836637
231179 274 17988924448790957365
23402539 116 18202273706366617548
23402655 69 17131832015584460505
23419403 2 16764194728838078018
23557571 272 18341623645892623367
23559900 14 18342741780715249358
25 1 18060703875045635743
3060560 45 15913037703598976949
4047638 21 18335704914159001493
5104073 3 17895190034546096968
633830 44 18334293154103601598
6430166 295 18411412904002243865
81539 233 18272652320421611894
83771 10 9007054673568143303

> <PUBCHEM_SHAPE_MULTIPOLES>
287.97
8.32
1.48
1.15
4.03
0.17
-0.03
4.07
0.04
0.72
0.13
-0.12
-0.11
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
577.771

> <PUBCHEM_SHAPE_VOLUME>
169.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
