63188924
  -OEChem-05042401443D

 30 31  0     0  0  0  0  0  0999 V2000
    2.6368   -1.7074   -0.2530 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7008    2.4635   -0.7610 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0238   -1.8075    0.7987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6603    0.7515    0.0778 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243   -2.1897   -0.3167 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6185    0.0167   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913    3.3229    0.5276 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3278    0.1985    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -1.1606   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.1241   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0376    0.7991    0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6060    0.9425    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -2.1417   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7388   -0.5287   -0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -0.9794   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7386   -1.4020    0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638    0.7772   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3885    1.2097   -0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0634   -0.9694    0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912    2.1926    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3883    0.3363    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230    0.9725    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7768    1.2069    1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4667    0.3613   -0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5874    1.8659   -0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0431   -2.0637    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0001   -3.1768   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9241   -1.9543   -1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -2.4220    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3278    1.4822   -0.8433 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 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 20  3  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 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 20  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63188924

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.1
11 0.02
12 0.18
13 0.18
14 0.09
15 0.54
16 -0.15
17 -0.15
18 0.19
19 0.19
2 -0.19
20 0.54
21 0.19
22 0.37
29 0.15
3 -0.19
30 0.15
4 -0.19
5 -0.57
6 -0.49
7 -0.56
8 -0.18
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 donor
1 7 acceptor
5 1 8 9 10 11 rings
6 14 16 17 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>
03C42FBC00000001

> <PUBCHEM_MMFF94_ENERGY>
45.4043

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18337101393581262272
10366900 7 17603307054838548354
10608611 8 18410008853439169477
11045977 3 18334016094659154595
11405975 8 18411420613626770099
11595378 159 16733252470061481677
12107183 9 17539116264575859706
12236239 1 17418373580198135671
12403259 226 18409444782504805596
12403259 415 18260825960457516021
12507557 5 18343019990820106224
12507560 40 18410011035483087478
12596602 18 14923956664446500429
13134695 92 17346307190378623728
13402501 40 18409165476634246612
13675066 3 18342453755412037954
14341114 176 18409454673735055113
14466204 15 18265043648765427840
14790565 3 17977946019342980812
14866123 147 17117202794270551130
15081414 286 18272375270031251608
15196674 1 18410011018413877550
1601671 61 18411417337315978084
17349148 13 17203613674810507250
17844677 252 18411989048058119338
1813 80 16732984228253225630
19433438 28 18335140903517612699
200 152 17917709106508960755
20645477 56 18410289250299844087
20645477 70 18202005387550292822
21033648 29 18342725330309952616
21065198 57 18410012164779989315
21065199 12 18408885174025033752
21267235 1 18409176493019729719
21279426 13 18265895744522974740
21709351 56 18342731905904791935
221357 26 18411697656070831892
22289505 5 18341612603763976308
23227448 37 18271523207768377694
23402539 116 18202275914006116687
23558518 356 17756982673297702370
23559900 14 18410569595731850089
3004659 81 18188214196403056686
350125 39 18410015459109582629
351380 180 18411135844315093547
3545911 37 18342176687293104704
4073 2 18041286542591178546
4214541 1 18409167684278760215
5104073 3 18410009910312322466
5281201 14 18411984671755567588
77779 3 18408041805736146702
9709674 26 18337393845713854050

> <PUBCHEM_SHAPE_MULTIPOLES>
398.37
12.92
2.67
0.7
2.6
1.25
0
-0.35
-0.71
-1.51
-0.1
0.17
0.02
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.031

> <PUBCHEM_SHAPE_VOLUME>
224

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$