1380879
  -OEChem-05062417543D

 29 31  0     0  0  0  0  0  0999 V2000
    1.4548   -2.5834   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911   -0.0436   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.3999   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180   -0.8389   -0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126    0.8905    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -0.2079   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0983    1.2176   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637    2.1800    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2734   -1.4886   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    2.3524   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    0.6822    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550   -1.6959    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208   -0.6094    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.4943   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    1.0190    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381    0.1348    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7027   -1.2356    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3862   -1.6675   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    3.0572    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    3.3512   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6888    1.5259    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.3741   -0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0664   -2.7018    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951   -0.7663    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0471    2.0891    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9560    0.5127    0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9991   -3.3893   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5239   -1.9433    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488   -2.7262   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1380879

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.41
15 -0.15
16 -0.15
17 -0.15
18 0.16
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
28 0.15
29 0.15
3 -0.6
4 -0.62
6 0.31
7 0.41
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 3 donor
1 4 acceptor
3 2 3 7 cation
6 2 5 6 7 8 10 rings
6 4 14 15 16 17 18 rings
6 5 6 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0015120F00000001

> <PUBCHEM_MMFF94_ENERGY>
62.0932

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340490083669601351
10967382 1 18338799021536676262
11471102 20 18410008849133691684
11806522 49 18409449185041254796
12107183 9 17765440846655798601
12553582 1 18338507560692450175
12596599 1 17916605200934735039
13167823 11 18413388756826053855
13862211 1 18409165477225103130
14178342 30 18123742063858971480
14251717 144 18410012156406137618
14252887 29 17775292638259908716
14790565 3 18049165759286490156
15196674 1 18410573993757255463
15352361 1 18410855438727308263
15442244 35 18340208488349208985
15536298 74 18341894116698904425
17834074 16 18409730672950210213
1813 80 17385445418706956317
18186145 218 17603859031593522633
19107657 46 18411136926683963943
19141452 34 18411139130577030757
200 152 18201718470596297041
20261772 1 17988920093536162894
20281475 54 18409733936809305285
20645477 70 18334292114879615297
21250096 35 18342737403526039001
21267235 1 18411709772083831526
21421861 104 17824821127043299794
21673915 165 18412262856534134802
221490 88 18263370342006848475
2255824 54 18264494051565220860
23402539 116 18187640284938169612
23559900 14 18411410739650320489
2871803 45 18334572421430062134
3004659 81 18187645778174954508
335352 9 18338798906031671005
33824 294 18410008866687938424
4214541 1 18410856534461141281
4921388 177 16226058833432083443
5104073 3 18411982468400565193
7364860 26 18341048618022011536
77779 3 18410294726768365773
8809292 202 18260552242244463323
9709674 26 18262803003040196155

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
9.81
2.42
0.6
6.54
0.08
0
2.93
0.01
-1
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.357

> <PUBCHEM_SHAPE_VOLUME>
184.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$