53239977
  -OEChem-04252404243D

 32 33  0     0  0  0  0  0  0999 V2000
   -3.9144   -2.2565   -0.8508 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    1.6913   -1.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1697   -2.2383    0.5270 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4485    0.3729    0.3573 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184   -0.3841   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1054   -0.0991   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261    0.4229   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099    0.1242    0.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    0.1397   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -0.4040    0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419   -1.6959    0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222   -1.4237    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1507   -0.6316   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450    1.4316    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2824    0.7181   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4269   -0.0800   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6211    1.9834    0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6621    1.2275    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    1.1015    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901    1.4597   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391    1.0437   -0.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -1.2982    0.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.4007    0.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1805   -1.9185    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    2.0389    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2494   -0.6551   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8048    3.0010    0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6557    1.6570   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4270   -0.3767    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    0.4044    0.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7068    1.8740    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7773    1.5662   -0.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  3  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239977

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
16
5
30
28
22
10
19
27
31
2
13
29
9
4
24
17
11
21
23
7
12
3
32
6
20
8
25
18
15
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.18
11 0.16
12 0.16
13 0.18
14 -0.15
15 0.54
16 -0.15
17 -0.15
18 -0.15
19 0.3
2 -0.57
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 0.37
3 -0.62
4 -0.73
5 0.03
6 0.09
7 -0.15
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 donor
6 3 5 6 7 11 12 rings
6 8 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
032C60A900000001

> <PUBCHEM_MMFF94_ENERGY>
54.9295

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261109639485685197
10366900 7 16702014254380078875
10595046 47 18411979144322665547
10912923 1 18340767049025161739
11089746 13 18201433696990101736
12107183 9 17618504277246070635
12236239 1 18342736303982860086
12788726 201 17417253109509959105
13073987 5 18335143047175623091
13167823 11 18410854326784751587
13631057 29 18268988859980215615
13760787 19 18342455933071304767
14251718 22 17917711313974360389
14350574 20 11959726070992706609
14528608 73 18411140250919975428
15048467 5 18410573972361826153
15196674 1 18410293584180730891
15348495 7 14562823195674783380
17834072 33 18412261735758647639
20511986 3 18336249172683769529
20645477 70 18338799992173515678
21054139 6 18338227288512986518
21065198 48 18411133602695839859
21150785 3 16558743533799022957
21709351 56 18336542806428234396
23402539 116 18412259566610194380
23402655 69 18412262822311715375
23559900 14 18131059468265697873
245318 6 17099203114313742036
25147074 1 18337374003139247234
2767999 5 18334574655198340308
2916195 48 18059005203043721608
300161 21 18409444765614696895
34797466 226 17203333346252714445
34934 24 18410290285782705283
3545911 37 18412263935040353081
4073 2 18186808001939229906
4214541 1 18413107234815569507
42630746 31 18408885110318299718
4325135 7 18411135861890640895
441001 317 18201720652323840409
474 4 18041002859795113625
5104073 3 18187933837315574731
542803 24 18259705588484656841
543368 44 18413670214813052753
59682541 52 17417547830519108628
59755656 215 18340495470048804998
77779 3 18410857616750546011
9971528 1 17822579308818045110

> <PUBCHEM_SHAPE_MULTIPOLES>
377.05
15.19
2.06
0.8
6.98
0.58
0.06
-6.45
0.71
-0.96
-0.03
0.01
-0.01
-1.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
795.279

> <PUBCHEM_SHAPE_VOLUME>
212.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$