54693069
  -OEChem-04242404563D

 33 35  0     0  0  0  0  0  0999 V2000
    3.0274   -2.0622   -0.0287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5280    0.3979   -0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    3.3165    0.0436 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.0016   -0.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9470   -0.3024   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -1.4820    0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0243    1.2521   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -0.4838   -0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.1443    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.6592   -0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    1.9040    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538   -1.9476    1.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -2.1246   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    0.8221   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6348    1.9243    1.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -3.0559    1.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -3.2329   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    1.0644   -1.1669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0081    2.1667    0.9776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -3.6986    0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    1.7368   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    2.7709    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0221   -1.4567    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0718   -1.7813   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    0.3399   -1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    2.2566    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -3.4184    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5667   -3.7346   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7529    0.7391   -2.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4839    2.6883    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880   -4.5618    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8401    1.9271   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    1.2471   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  2  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54693069

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.14
10 0.08
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.45
4 -0.29
5 0.08
6 0.03
7 0.12
8 0.14
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
6 4 5 8 9 10 11 rings
6 6 12 13 16 17 20 rings
6 7 14 15 18 19 21 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>
3

> <PUBCHEM_CONFORMER_ID>
03428CCD00000001

> <PUBCHEM_MMFF94_ENERGY>
85.395

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17623302571712126161
104564 63 17905055002983114453
10906281 52 18127704742689141974
10967382 1 18339359652429394836
1100329 8 18264197024712437010
11421498 54 17559119757636600193
11578080 2 16986300857767810371
116883 192 18123189270896536910
12553582 1 17186723264899864044
12788726 201 18120083146385023450
13140716 1 17979074117169675168
13965767 371 16262664568718021297
14178342 30 18267571585091336080
14790565 3 18123765149313994388
15209289 33 18053666867457561342
15309172 13 18336548205307886285
16945 1 18340480191974335556
17138139 8 17913171469856393319
17357779 13 17761765573941164367
19591789 44 18266178331469187111
20028762 73 18201152157911090215
20645477 70 18049434843334857781
20739085 24 17976564722788536552
21041028 32 17905334283374253931
21197605 99 18266759029293365875
21524375 3 18336544919536117863
21731516 1 16752412285299556219
22182313 1 18058187157886935934
2334 1 18411135801286305852
23419403 2 12415836376558651765
23558518 356 17971469856398236720
23559900 14 18342458150155475580
238 59 17683484439516689997
2748010 2 18265915591203027738
283562 15 17904201782513750760
3060560 45 18262790744855289413
350125 39 17905052800156125448
352729 6 18342182201762327828
5364581 5 15524015844139505059
589210 1 18264768946714876148
70251023 43 17981886655535766950
7364860 26 17692251833419478687
81228 2 17972594665256467281
8272917 22 18051697638322985661
9981440 41 17412147187642451864

> <PUBCHEM_SHAPE_MULTIPOLES>
417.32
5.36
4.59
1.13
1.15
3.39
-0.06
-3.54
0.33
-0.86
-0.52
-0.7
0.52
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.34

> <PUBCHEM_SHAPE_VOLUME>
225.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$