64882133
  -OEChem-04182415463D

 33 34  0     0  0  0  0  0  0999 V2000
   -1.2025    3.3911   -1.0478 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4832    2.0192    1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -1.8273    0.2124 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2279   -2.5515    1.1224 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0353    0.1406   -0.1014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8186   -2.9709   -0.7234 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8806   -1.6726    0.5096 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1748   -0.9268   -0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    0.0609    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5027   -1.9313   -1.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491    0.9164    0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5596   -0.9883   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943    0.9873    0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    1.0770    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8872   -0.2698    0.4608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -0.0617    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    0.9260    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546    1.9077   -0.5834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -0.4650    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2983    1.7127   -0.9035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9363    0.5264   -0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -2.4211   -2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -1.4429   -2.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -0.5623   -0.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1459   -1.7524   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036    1.7777    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3227   -1.0293    0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2899   -0.1099    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    1.6458    1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    2.4757   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9837    0.4091   -0.8072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -3.6356   -1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -2.5624   -0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 18  2  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
64882133

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.18
10 0.41
11 0.09
12 -0.15
13 -0.15
14 0.54
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.13
2 -0.57
20 -0.15
21 -0.15
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.52
30 0.15
31 0.15
32 0.36
33 0.36
4 -0.52
5 -0.55
6 -0.99
7 0.91
8 -0.14
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
03DE05D500000001

> <PUBCHEM_MMFF94_ENERGY>
68.1

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18269258215012528224
10366900 7 18271795792305145012
1100329 8 13727389401387416491
12173636 292 17828196597966516429
12236239 1 16226043362480126889
12363563 72 18115035215566379619
13402501 40 18412826914695068355
13544653 18 18202845465456322325
13911882 115 18273224109834433582
14386348 63 18413672404803008623
15099037 37 18335134306273694604
15375358 24 18412258402827037694
15961568 22 17967813907797172196
17349148 13 16370728102063860552
1813 80 18114759212784322037
19141452 34 18271248326426315483
200 152 17489296456518970500
20261772 1 17988360472504259638
20403669 9 18336548308671951211
20645477 56 18190743025090093373
20645477 70 17632006434622470420
20693207 138 18126578829332791590
21033650 10 17314804983698993828
21065201 7 18261667070094862456
21079973 296 18409446990159927304
21728266 224 17895459372039791080
221490 88 18128822945861765318
22393880 68 18192152603529083982
23402539 116 17967806146104640292
23557571 272 18334857199352856469
23559900 14 18266454322347563260
2871803 45 18200592493480204990
474229 33 18343299288981724470
4921388 177 18187087222010143177
5104073 3 18201716194432351602
6913067 236 18269255972147951388
7399639 24 18341599460879506376
9709674 26 18269273456843671694

> <PUBCHEM_SHAPE_MULTIPOLES>
401.49
10.24
3.02
1.12
2.89
0.13
0.1
3.59
-0.63
-2.26
0.54
0.31
0
2.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
854.07

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$