54712588
  -OEChem-04242418153D

 31 34  0     0  0  0  0  0  0999 V2000
    1.0767   -2.6158   -0.0168 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1606    2.4788   -0.0240 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7127    2.6226   -1.1185 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    2.6302    1.0502 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290   -2.4191    0.0184 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204    2.3398    0.0408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649   -2.2967   -0.0479 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365    1.1642    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806   -0.0387   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8228    0.6128   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271   -0.5533    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -1.8396   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5838   -1.4221   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2306    0.5508   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098   -0.3117   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.6875   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2982   -0.0704    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0582   -1.2224    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1311    2.0417   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4760   -1.2109    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3198    1.2666    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0958   -0.0193    0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9169    1.4518    0.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0548    0.9394   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.5621    1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7422   -0.4630   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978   -2.0916   -1.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2441   -2.6820    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    2.0275    0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1776    0.0596    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0858   -2.2429    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  2  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54712588

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 0.14
12 0.14
13 0.17
14 -0.14
16 0.3
17 0.06
18 -0.01
19 1.16
2 -0.34
20 0.12
21 0.62
22 -0.14
29 0.37
3 -0.34
30 0.15
31 0.45
4 -0.34
5 -0.53
6 -0.57
7 -0.57
8 -0.49
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
5 1 15 16 17 18 rings
5 9 10 11 12 13 rings
6 7 9 13 14 15 16 rings
6 8 17 18 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
44

> <PUBCHEM_CONFORMER_ID>
0342D90C00000001

> <PUBCHEM_MMFF94_ENERGY>
56.4689

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.843

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18409448106729994758
10608611 8 18409726231911841182
10616163 171 18412829070636535246
10967382 1 18338797939273697326
1100329 8 17328300243168025067
11112241 14 16340031055686985376
11132069 177 18412538842563668899
11578080 2 16807844335375135238
12035759 4 17970937632704213716
12403259 226 18337668603693496966
12403260 363 18338791226456234474
13027679 85 18270118058352986617
13132413 78 18340207513528549125
13140716 1 18410294752164143194
138480 1 14951809046245796605
14178342 30 18124022434902278682
14223421 5 18337390435451318102
14787075 74 18190741027856038299
14790565 3 18339090396693254713
15042514 8 17760924044621479626
15196674 1 18410855481940790275
15442244 35 18338797789382527642
15536298 74 18341613741376408670
16945 1 18338795594095128582
17492 89 18410291380857791978
1813 80 17385443245537634181
19591789 44 18411136913651433811
20510252 161 18413106143303097923
20715895 44 18044360640085518957
20739085 24 18191612837687469401
21029758 11 18341325708464522527
21267235 1 18410865368665732106
21421861 104 18115022974894138979
21501502 16 18339367366264504960
21792934 111 18339633474133035185
221490 88 18409453561771379930
2334 1 18194964273261131703
23402539 116 18342167882193813007
23463225 33 18409730685550457422
23558518 356 18262808362673980920
23559900 14 18340762646657458682
238 59 16454852595435023493
2748010 2 18267022941077754959
2871803 45 18335698321431889319
335352 9 18266740181995344583
34934 24 18268425913593345686
350125 39 18410576167606877656
4409770 3 16887779814899692598
474 4 17604435235921586164
5104073 3 18410293618429615907
537710 114 18337396057637530493
7097593 13 17609764310651538018
7364860 26 18413108368734746230
9709674 26 18340210695688534286

> <PUBCHEM_SHAPE_MULTIPOLES>
413.08
7.95
3.17
0.67
0.36
0.78
-0.01
-1.17
0.3
0.57
-0.05
-0.17
0.16
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
930.072

> <PUBCHEM_SHAPE_VOLUME>
221.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$