653297
  -OEChem-04232404383D

 31 33  0     0  0  0  0  0  0999 V2000
   -4.0830   -0.8413    0.1225 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    2.8556   -0.1607 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873   -0.3900    0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1424   -1.7457    0.2628 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0011    1.2777   -0.0411 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -1.4178    0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469    0.8670    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4313   -1.0659    0.1756 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -0.8205    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    0.5901    0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4122   -3.1691    0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6828    1.7159   -0.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -0.1570    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879   -3.8089   -0.9851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927   -0.0800    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.2992    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599    2.2755   -0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2815    1.5891   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052    1.6390   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    0.3871   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468   -3.3435    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784   -3.6537    0.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -3.6810   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -3.3651   -1.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -4.8815   -0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6616    3.2900   -0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719    2.0552   -1.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6952    2.2028    0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    2.4665   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2867    2.5468   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3196    0.1352    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 13 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  2  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
653297

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.45
11 0.37
12 0.63
13 0.75
15 0.84
16 -0.05
17 0.3
18 -0.15
19 -0.15
2 -0.57
20 -0.11
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.38
5 -0.42
6 -0.49
7 -0.66
8 -0.66
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0009F7F100000001

> <PUBCHEM_MMFF94_ENERGY>
36.7595

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.64

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17617658752694527875
10616163 171 18411136961645407159
10693767 8 17986951843163676710
10967382 1 18337671914675464723
11471102 20 18409445860715507701
116883 192 17547569275884775735
12500047 106 18196932386638296456
12553582 1 17329998993339648667
12592029 89 18408887304429371059
13140716 1 18408599283748135531
13380535 76 18335422361472846155
13836976 161 18408323280871054783
138480 1 17906171754752547907
14415576 193 18408605842479791797
14790565 3 18409736170403646676
15099037 51 18409732846404239078
15196674 1 18409167739913160849
15536298 74 18413107268595377481
1601671 61 18335983069194674504
18186145 218 18271821128338173761
18681886 176 18340760516031757952
19591789 44 18410009944292323366
19784866 9 18340769247895501473
200 152 18201716258967876793
20028762 73 18201151152450990671
20645477 70 18337950087397532655
21054139 6 18200577190628359047
21267235 1 18410301284814031793
21421861 104 17609214550489168721
21524375 3 18334011730819355611
21709351 56 18409440380579773181
221490 88 18336837385914959507
23402539 116 18271799125431576622
23419403 2 17390492013959725494
23558518 356 17467627535146914728
23559900 14 18196085552062725811
25 1 18335417937450549407
2748010 2 18337122257714617162
298252 57 18336265733977676922
3060560 45 18412544280161337158
3091708 16 9190719277641892915
335352 9 18409448090357182238
350125 39 18265901439681257467
352729 6 18266750245277954515
3545911 37 18336265657311843237
394222 165 18260260850298906730
4280585 95 17695915423154370023
474 4 18410575067889456785
474229 33 18337673143616743427
5104073 3 18408040736342252817
58051976 378 18340765958187942359
59755656 215 18261109617836652181
6138700 20 18266745688750533966
633830 44 18343302552587118813
6443956 14 18194406589153594606
69090 78 18337951306561472779
7164475 11 17836922674220783686
7364860 26 18268149760381931543
7832392 63 18265612272565903496
81228 2 17543897366593842819
81539 233 18410573951103319727
8272917 22 18340489941977417343
9709674 26 18336832988158566203

> <PUBCHEM_SHAPE_MULTIPOLES>
378.8
8.83
3.44
0.66
5.45
2.63
-0.05
-4.92
-0.06
-1.85
-0.6
0.03
0.23
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.456

> <PUBCHEM_SHAPE_VOLUME>
211.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$