28866855
  -OEChem-04262413313D

 38 39  0     0  0  0  0  0  0999 V2000
   -3.1782   -1.9090    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8377   -1.2929   -0.6857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    0.8096    0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8367   -1.9567   -0.8026 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105    0.3467   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    0.2108   -0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2856   -0.7172   -0.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3381    0.6538   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492    1.5642    0.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.5636   -0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630    1.7178    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1190   -0.5688    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4331    0.3169   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0552   -0.1308   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.5851    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311    1.6674   -0.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -0.1365    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    2.1162   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0605    1.2142    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2786   -2.7569    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9340   -0.2569   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    1.2036   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1775    2.4025    0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143   -1.4241   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7388    2.6717    0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    1.7193    0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8381   -0.0755    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2117   -0.6260    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7319   -1.5914    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198   -2.7143   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8347   -2.0973   -0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9820    2.3997   -0.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6030   -0.7769    0.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790    3.1661   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0835    1.5644    0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8817   -3.7720    0.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0149   -2.7888   -0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7272   -2.4896    1.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 14  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 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>
28866855

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
11 -0.15
13 0.09
14 0.54
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
23 0.15
24 0.15
25 0.15
26 0.37
3 -0.55
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.9
5 -0.14
6 0.14
7 0.1
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 13 15 16 17 18 19 rings
6 5 7 8 9 10 11 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>
2

> <PUBCHEM_CONFORMER_ID>
01B8792700000005

> <PUBCHEM_MMFF94_ENERGY>
82.3389

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338785788995704096
10912923 1 17676487267966426392
11089746 13 16487245578589974432
11315181 36 18040997370842792109
11405975 8 18410293614050167537
12107183 9 17758108203114398712
12236239 1 17240485805605892516
12507557 5 18060700606333028129
12507560 40 18342174522165636665
12616971 3 16660651764423508303
13167823 11 18261390078810801226
13533116 47 16128097742055701878
13583140 156 18131629014993181013
13675066 3 18201718474548444332
14341114 176 18411708659718885397
14420673 8 18336265626872889786
15042514 8 18262246633620211627
15196674 1 18411138082109346156
15788980 27 17967253096166789896
17844677 252 18337117850994074289
1813 80 17022627463576774692
200 152 17489866025407170789
20645477 56 18335421240776558125
20645477 70 17703512078065533166
21033648 29 17631999893102578528
21065198 57 18411702084308584573
21065199 12 18340769337799605585
21065201 7 18261107474115201977
21267235 1 18410864277717132532
21279426 13 18053385405239288893
21421861 104 17751632149026724386
220451 1 17894352159889119810
221490 88 18339647844576850344
23402539 116 18259980487518310348
23559900 14 18412543202008481584
26918003 58 18343300366316960960
3004659 81 18262242123730354030
3421961 26 18057044606424126206
3545911 37 18413109450454646581
4073 2 18187651331763120314
42 15 18408604772874718508
4214541 1 18410012139326683601
5104073 3 18340485659657926472
542803 24 17530687606238120940
5924683 9 18342454902616945887
59755656 520 16443066088952462881
67856867 119 18115313409362760300
7495541 125 18336265734378668064
77779 3 18410577300966638365
9709674 26 18410580625382277143
9995097 60 18272651242616422036

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
13.66
2.24
0.79
6.63
0.71
-0.05
1.17
-2.38
-2.41
-0.14
0.43
0.15
0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.329

> <PUBCHEM_SHAPE_VOLUME>
216.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$