62872654
  -OEChem-04232418293D

 37 38  0     0  0  0  0  0  0999 V2000
   -5.8482   -0.2965   -0.1516 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4479   -1.7276    0.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3546    0.4511    0.0506 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3969   -1.2546   -0.5267 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    0.8974    0.1870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    0.2781   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    1.3595   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676    1.1664   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -0.9962    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5011   -0.1080   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0296   -0.0324    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6540   -1.1892    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433    2.7353   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277   -0.5261    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.8839   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3531   -0.3749   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.2835    0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.6956    0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7649   -0.8523   -0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3254   -1.6253    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6376    2.0017   -0.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388    1.3976   -0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -1.8839    0.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0026   -2.2039    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4822    3.0674    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    2.7625   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8424    3.4664   -0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -1.9142   -0.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    1.9891    0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9077    2.7095    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821   -2.2457   -0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3896   -1.6903   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142   -0.0327   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1184   -0.5359    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4174   -1.5913   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0833   -1.9884    1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9740   -2.3054   -0.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 16  2  0  0  0  0
  5 18  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 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62872654

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.08
11 0.09
12 -0.15
13 0.14
14 0.54
15 -0.15
16 0.41
17 -0.15
18 0.16
19 0.37
2 -0.57
20 0.28
21 0.15
22 0.37
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.4
4 -0.87
5 -0.62
6 0.12
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 4 5 16 cation
6 5 11 15 16 17 18 rings
6 6 7 8 9 10 12 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>
4

> <PUBCHEM_CONFORMER_ID>
03BF5C4E00000001

> <PUBCHEM_MMFF94_ENERGY>
80.3503

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18338505461466689264
10366900 7 17967253087318405961
11524674 6 16487256586475422167
11578080 2 16807842136536327095
12107183 9 17396409525441846768
12166972 35 17676209090976233485
12236239 1 17561085825875698803
12403259 415 18408877430241723204
12616971 3 17060330846811713253
12916748 109 18408601470371961064
13081056 2 18411979174113220984
13288520 33 18411138035376097133
13533116 47 14189301414145637990
13668630 136 17489594450430499606
1420 363 18334860536953720227
14251764 18 18186517697036746330
14341114 176 18411703209394915248
14350574 20 18343022185827871636
15196674 1 18410854356453922801
15778101 99 18268995293830649657
15961568 22 17968377970004665900
17844677 252 18342463637931611912
18222031 100 17240761800230635996
19433438 28 18412541007448939952
200 152 17775565329643409585
20645477 70 18059860537085303222
21150785 3 17676493865104797678
21267235 1 18408328804536568259
21652331 79 18409444808364228073
221357 26 18413388730998416136
2297311 6 18410579474373051589
23035841 295 18408324389036115323
23402539 116 18409724071938897927
23522609 53 18124065444267898424
23557571 272 18411704257599128757
23559900 14 18410005546277577800
2871803 45 18334852818480628001
3004659 81 18408041802179475824
350125 39 18410012091760049681
351380 180 18411134749140683096
3545911 37 18334294262247173267
4214541 1 18412262800652340529
46194498 28 18343026588533620396
465052 167 18060423500039619174
4990 188 18342742880073513134
5104073 3 18412258402764007929
5281201 14 18342460326975836012
542803 24 15357695279783296453
59755656 215 18334576828198850814
59755656 520 17240480329681378899
7495541 125 17131546253602576219
77779 3 18412544314373278240
9996256 80 18413108359469513475

> <PUBCHEM_SHAPE_MULTIPOLES>
384.91
14.97
2.01
0.7
4.17
0.9
0
-5.47
-1.94
-0.88
-0.07
0.23
0.05
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
817.354

> <PUBCHEM_SHAPE_VOLUME>
214.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$