60672108
  -OEChem-04192401253D

 38 40  0     0  0  0  0  0  0999 V2000
    0.9730   -2.5868    0.6425 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9326    2.2750   -0.4330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8829    0.3968    0.1956 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    0.0754   -0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272   -0.4667   -0.7650 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    1.4132    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3052    1.5691    1.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    2.0534    1.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8269   -0.5745   -1.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -1.1450   -0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5756   -2.3149    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4881   -1.1347   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.7362   -0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554    0.5911   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.6785    0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    0.9759   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5725    0.0336    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130   -1.2936    0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    3.1748   -0.7495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -0.6275    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1023    2.0901   -0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    0.6973    1.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    2.3117    1.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8897    3.1234    1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951    1.4977    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6480    0.1724   -0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3821   -1.3904   -1.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    0.1158   -2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3764   -3.0029    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    1.2887   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6655   -2.7308    0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -2.0794    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3225    4.1612   -0.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    2.9033   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    3.2752    0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8528   -1.4057   -0.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6373   -1.0369    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8107   -0.1621    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 18  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60672108

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.05
11 -0.11
12 0.33
13 0.05
14 -0.15
15 -0.15
16 0.08
17 0.08
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.1
22 0.1
23 0.1
24 0.1
25 0.1
26 0.36
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
4 -0.79
5 -0.57
6 0.06
7 -0.2
8 -0.2
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 10 11 12 rings
6 13 14 15 16 17 18 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>
039DC86C00000005

> <PUBCHEM_MMFF94_ENERGY>
63.8347

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261686903879295530
10498660 4 18334853875148370213
10608611 8 18338234856160348814
10646746 165 18408603648030916006
10670039 82 18042424477476062748
11595378 159 17603857884457810320
11715629 250 18411696578186781070
12173636 292 18335701594450319807
12403259 415 18410573977020771028
12670546 177 17703785942101803767
12730499 353 18343312482541483370
13081056 2 18342179959826056294
13140716 1 18046348805905020969
13402501 40 18342173418802445936
13533116 47 18113896014083167619
13955234 65 18341899537212298746
14081887 123 18408318899708902996
15196674 1 18262523568125367831
17349148 13 17458347467607775183
18186145 218 18201449055951264850
20510252 161 18266182738643443217
20645477 56 18412269436440168503
21652331 79 18410856564003465117
21792934 111 18261386694999083737
221357 26 18201727219476379644
23227448 37 18201153377053450606
23557571 272 18334585615748879069
23559900 14 18261118439320066246
34797466 226 17346609594588334903
34934 24 18409444808854987927
350125 39 18263364702904946014
3524813 1 18342734135351689624
3545911 37 18335426759239840894
474 4 18337957899789913744
5104073 3 18262242106123107115
5281201 14 17988652835317628046
621550 34 18342743992159047055
7364860 26 18267586815003442198
7808743 9 18048879886558271028
84936 182 18264769861843837682

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
10.82
2.99
1
2.2
1.02
-0.08
3.4
-1.74
-0.71
-0.16
-0.95
0.23
1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.626

> <PUBCHEM_SHAPE_VOLUME>
227.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$