62871554
  -OEChem-05062411143D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.5019   -0.1849   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603   -1.8031    0.3320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.4055    0.0303 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    0.7094    0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7041   -1.4438   -0.6886 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772    0.2722   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976    1.3822   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5836    1.2286   -0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9429   -0.9913    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -0.0348   -0.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290   -1.1448    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    2.7473   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -0.6033    0.1903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3856   -0.1480    0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3896   -1.0184   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098    1.1505    0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6919   -0.5453   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0424    1.5267    0.4821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0126   -1.5047    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2330    2.0865   -0.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825   -1.8994    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    1.3470   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7032   -2.1532    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    3.5041   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842    2.7783   -1.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    3.0419    0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -2.0358   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834    1.8682    0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    2.5256    0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1043   -1.4389    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7640   -1.8991    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935   -2.1746   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5578   -2.4355   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547   -1.0952   -0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 17  2  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62871554

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
23
15
19
9
4
8
14
13
3
22
10
20
16
6
2
7
12
17
5
21
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 -0.15
12 0.14
13 0.54
14 0.09
15 -0.15
16 -0.15
17 0.41
18 0.16
19 0.28
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
33 0.4
34 0.4
4 -0.62
5 -0.9
6 0.12
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 donor
3 4 5 17 cation
6 4 14 15 16 17 18 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03BF580200000001

> <PUBCHEM_MMFF94_ENERGY>
76.3524

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338505465835548576
10366900 7 17968099706987310688
10498660 4 18260821558016174365
12107183 9 17542498336752397536
12166972 35 17603308163024714860
12236239 1 17240761783113927115
12403259 415 18409441475411772516
12916748 109 18408885140177063288
12916754 54 18342460313626742976
13081056 2 18412261740159246384
13288520 33 18411420601184804223
13533116 47 11743577461303447180
13862211 1 18335978744558467299
1420 363 18334861636386259195
14251764 18 18186516601851734466
14341114 176 18411985771093206376
14350574 20 18343868805649874222
15196674 1 18410854347816430953
15961568 22 18040999605017883164
17834072 33 18060135474762950087
17844677 252 18343309153825563648
18222031 100 17312821584849467548
19141452 34 18059293274910902655
19489759 90 16950277404257620685
200 152 17846778503114731609
20645477 70 18059861628080940422
21267235 1 18408892845269316387
21652331 79 18410008849149613288
221357 26 18342458127857563268
2297311 6 18411427189068732349
23402539 116 18410569592038269591
23557571 272 18411423882065422165
23559900 14 18410287012732912632
2871803 45 18335134284761831008
351380 180 18410854369528280488
3545911 37 18341612646449749168
4028521 119 18260822670644487773
4214541 1 18340206297620462808
4463277 17 18410292515382415329
474229 33 18409447007514233595
4990 188 18271529706713006398
5104073 3 18339921528377339865
5281201 14 18343025463194127156
542803 24 15068622673324233007
59755656 215 18334859394060376982
7495541 125 17274817008211139042
77779 3 18412826880487888408
9709674 26 18411423877686279478

> <PUBCHEM_SHAPE_MULTIPOLES>
364.33
13.03
2.03
0.68
0.53
0.84
0
-3.8
-0.84
-0.5
-0.12
0.2
0.02
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.617

> <PUBCHEM_SHAPE_VOLUME>
200.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$