5317284
  -OEChem-04162418453D

 35 37  0     0  0  0  0  0  0999 V2000
    0.2658    0.6149   -0.1860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    0.4020   -0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504   -1.9161    0.1218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258    2.8066   -0.5136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4951   -3.0288    0.2855 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    2.2867    0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845    0.3011   -0.1213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7687   -0.7022   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022    0.5117   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0156   -0.5393   -0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -0.7477   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -1.9298    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.3156   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912   -1.7655    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    1.6904   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8902    0.4329   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2245    1.6493   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.8925    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3290   -1.3111   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3870    1.1037    0.3881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7074   -1.1000   -0.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2364    0.1074   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9102    0.5569    1.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.6644    0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    2.6389   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6793    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550   -2.2563   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -1.8825   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -2.6606    0.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8743    2.5928   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559   -0.2699    1.7248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9896    0.5451    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    1.5110    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8604    2.2596    0.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0113   -0.4939   -0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  2  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317284

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.16
10 0.05
11 0.08
12 0.47
13 0.03
14 -0.14
15 -0.15
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.08
21 -0.15
22 0.08
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
34 0.45
35 0.45
4 -0.53
5 -0.57
6 -0.53
7 -0.53
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
1 7 donor
6 1 8 9 10 12 14 rings
6 13 18 19 20 21 22 rings
6 8 9 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
162

> <PUBCHEM_CONFORMER_ID>
005122A400000001

> <PUBCHEM_MMFF94_ENERGY>
79.7323

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.78

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187086177990439576
10319926 262 18337938074753736650
10411042 1 17832146396111196843
11578080 2 13900535562076242521
11595378 159 17458330919410195216
12107183 9 17685201782174008610
12236239 1 17167864149265232972
12390115 104 18270131089099380257
12403259 415 18409727326880991157
12596602 18 16298394586268095952
12916748 109 18335425638163315848
13140716 1 18045792431757455107
13402501 40 18413106165084330952
13544592 145 18341059510597157718
14341114 176 18411705369874299852
14790565 3 18340774719747724617
15042514 8 18190185766411295003
15196674 1 18411699915234062006
17844677 252 18412269441046410952
200 152 17132396107640375918
20510252 161 18413389843262785001
20645477 56 18408886234818658758
20645477 70 17417819392442488942
21033648 29 18339067225038828945
21065198 57 18410854391425311478
21236236 1 18341612663777766135
21267235 1 18335993003369530271
21279426 13 18196373619966866166
21315764 268 18335132090334723436
221357 26 18130785629403404336
22224240 67 18410018724286814059
23227448 37 18340483473382078014
23402539 116 18411976992159104127
23557571 272 18341056297897946294
23559900 14 18342455959210126826
3004659 81 18262803957166747894
335352 9 18410293618286898278
34797466 226 17917719010846068044
350125 39 18409172129317119813
3545911 37 18411983555290949828
4073 2 18260271889003530674
4214541 1 18410855464882110516
495365 180 17632566172431029354
5104073 3 18116154355490201809
542803 24 17704354355300902912
59755656 520 18187361034623357570
633830 44 18199458875063749981
9709674 26 18341335560930044014

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
13.28
2.42
0.74
6.27
0.24
-0.05
-4.7
-1.05
-1.13
-0.07
-0.11
-0.11
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
963.504

> <PUBCHEM_SHAPE_VOLUME>
229.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$