69487684
  -OEChem-04252415073D

 50 52  0     0  0  0  0  0  0999 V2000
   -5.1867   -0.2806   -0.8616 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0516    1.0206    1.0115 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0133    1.1352   -0.3393 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.8609   -1.0853 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9403    1.2667   -1.6648 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1721    0.6766    2.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0839    2.5818    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1201    0.3453    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3810    0.6655    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693   -1.0458    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5635    1.0257    3.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.0241   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4611    0.6803    1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5797    0.3323   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -1.6204   -0.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244   -1.8497    0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7399    0.3623    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583    0.0142   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810    0.4754   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    0.0293   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114   -3.0101   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -3.2360    0.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3757   -3.8164    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.6956   -1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3184   -0.6111   -2.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    1.3265    3.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0836   -0.3477    2.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787    2.9882    1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    2.9250    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6315    0.7733    4.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    2.0892    2.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3578    0.4555    2.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1801    4.0674   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142    3.0432   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704    2.4744   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    0.9480    2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7662    0.3196   -1.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -1.5092    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5787    0.3792    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9423   -0.2330   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1191   -3.4894   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072   -3.8622    1.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4634   -4.8978    0.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    0.7772   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    3.0919   -0.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9851    3.0716   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484    3.0893   -2.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3759   -0.8300   -2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7568   -1.5170   -2.4957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0527    0.2347   -2.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  2  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  2  0  0  0  0
  5 19  1  0  0  0  0
  5 24  1  0  0  0  0
  5 44  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
69487684

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
13 -0.15
14 -0.15
15 0.31
16 -0.15
17 -0.15
18 -0.15
19 0.72
2 -0.73
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 0.37
25 0.28
3 -0.62
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
42 0.15
43 0.15
44 0.4
5 -0.87
6 0.5
7 0.5
8 0.67
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 5 donor
4 3 4 5 19 cation
6 10 15 16 21 22 23 rings
6 3 4 8 10 15 19 rings
6 9 13 14 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
04244C4400000001

> <PUBCHEM_MMFF94_ENERGY>
123.898

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.478

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17841692046424619552
11725454 13 17168428276155945764
11961588 58 17460305788253646685
12553582 1 18196936574263214499
12788726 201 17487355763099052857
12969540 114 18188503495860485148
13009979 54 17556020182280656074
13140716 1 18336277807510800818
13149001 5 17981620564873122756
13761468 95 15655005504567266340
13911987 19 18117298023503070908
14787075 74 18059848438257356658
14863182 85 18269535217794484170
15664445 248 18269821138405341409
16945 1 18264781960560936666
17349148 13 18264493880352091594
17492 54 18263651812862879780
17980427 23 17171762961689807888
19930381 70 18189637014975928996
20600515 1 16055190155981630961
20691752 17 18342173383978367193
21330990 113 15964859164254069344
21452121 199 18119230779975919698
21731516 1 17985819329275592611
22182313 1 17551808331682067064
229495 10 17834993813024569376
23419403 2 17055293052527228016
238 59 18335975463219316267
2748010 2 17977422556927806658
3052486 1 18049140448500395746
3060560 45 18263628718855338405
352729 6 18193584309686939214
4409770 3 16541275884336288353
5895379 119 17318417953069808709
70251023 43 18193840332276237487
960060 61 18339629067617908903

> <PUBCHEM_SHAPE_MULTIPOLES>
488.69
7.32
3.6
2.18
8.63
2.11
0.92
-0.5
-5.8
-3.77
-0.1
-0.06
-0.93
-1.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.454

> <PUBCHEM_SHAPE_VOLUME>
268.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$