15534726
  -OEChem-05132404193D

 35 37  0     0  0  0  0  0  0999 V2000
   -1.3633    2.5548   -0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8468    1.9328   -0.0265 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -0.7300   -0.1658 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4344   -0.2061    2.2629 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7918    0.9038   -0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -0.4150   -0.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859    0.1671    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6551   -1.1563   -0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    1.2031    0.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907   -1.4459   -0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9028    0.2206   -0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375   -0.1451   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5049    1.6877   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5404    0.4983    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.2834   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0551   -0.3455    1.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9674   -0.2877   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4059   -0.6893    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3181   -0.6316   -1.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -0.8324   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    2.2384    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517   -2.4779   -0.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1736    2.8938    0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    0.1459   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7079    1.5790    0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9951    0.0462    0.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -3.2556   -0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3032   -2.2000   -0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2280   -2.2934    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173   -0.1334   -2.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784   -0.8487    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8098   -0.7429   -2.4317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -1.1002   -0.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9722   -0.3563    3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    0.0370    2.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15534726

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.15
11 0.36
12 0.09
13 0.63
14 0.14
15 0.14
16 0.1
17 -0.15
18 -0.15
19 -0.15
2 -0.55
20 -0.15
21 0.15
22 0.15
23 0.37
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.9
5 0.12
6 0.18
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 12 16 17 18 19 20 rings
6 2 3 5 6 11 13 rings
6 5 6 7 8 9 10 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>
6

> <PUBCHEM_CONFORMER_ID>
00ED0A8600000001

> <PUBCHEM_MMFF94_ENERGY>
74.0968

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410577310041740184
11796584 16 16660636350186926938
12107183 9 16697545696911166522
12236239 1 17775287188125894327
12363563 72 18334863792016567622
12553582 1 18342174483726942718
12596602 18 17060055986342958482
12633257 1 15841278124926334563
13140716 1 18051410961971678472
13544653 18 18407761425891603260
13760787 5 18411140259578501316
13862211 1 18411412925915053726
14386348 63 18040437715087063034
15196674 1 18339078190480056372
15375358 24 17968093148514214026
15375462 189 18131633404365549944
17357779 13 18261663827146790301
17492 89 18195524797149251342
1813 80 18270697414427435900
18186145 218 17385720292566611941
19489759 90 16515678948788324447
200 152 18342734118018345845
20279233 1 17821449070820289883
20645477 70 18335415747360568142
21033650 10 14419255397133541326
21267235 1 18412268303396951390
21641784 216 18114760260778059500
221490 88 18338237038636809302
22646028 1 17917990576963961295
23175994 123 18113339726093026781
23402539 116 18412259532255743613
23559900 14 17458343039928918626
26918003 58 18040152937301470746
2871803 45 18260264118879911290
312423 11 18338528434734629796
3286 77 17346870161284460090
34797466 226 16515981323292513502
474 4 17700120290889652368
4921388 177 15936700319537266473
5104073 3 18268423547799465960
5283173 99 17896025577563170229
573450 72 17060340721315929859
602551 16 15195274378409085934
77492 1 17703796976526654509
9709674 26 18335423426671993738

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
10.97
1.86
1.13
2.09
0.48
0.3
-4.16
-0.26
1.47
-0.12
-1.69
-0.17
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
861.922

> <PUBCHEM_SHAPE_VOLUME>
209.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$