20194346
  -OEChem-04162400103D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.5548    2.6680    0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012   -0.4359    0.6740 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -0.2153   -0.4996 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7796    0.6540    0.5339 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.3805    0.3804 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0957   -0.2711   -0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8171   -1.1826   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    0.3736    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -1.5195    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    0.8133   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5250   -0.9995    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244   -1.4648    0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3043    0.8679   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -0.0665   -0.4251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9579    1.5237    0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588    1.2114   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4003   -2.5510   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2527    0.9748   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8839   -1.8665    0.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7286   -2.4559    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3549    1.7190   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1301   -2.3594    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    1.8097   -0.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3338   -1.2615    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7595   -0.2924   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0577    2.0283   -0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -2.6581   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104   -2.7289    0.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6548   -3.3407   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -1.1017   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    1.4144    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    1.7206   -1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3144    0.7382   -0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 30  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20194346

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.15
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 0.56
16 -0.14
17 0.14
18 0.37
19 0.15
2 -0.46
20 0.15
21 0.15
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
3 -0.87
30 0.4
4 -0.49
5 0.1
6 0.1
7 -0.14
8 0.44
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0134242A00000002

> <PUBCHEM_MMFF94_ENERGY>
67.0482

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18041276569845688045
10595046 47 18408603669373948566
10616163 171 18413106156610681399
10912923 1 18259982648314076458
11089746 13 12252178623556498166
12107183 9 17615966612851398610
12236239 1 18259983751688186938
13167823 11 18409446960058538290
13631057 29 18341330101826118059
13760787 19 18409728435167026843
14251718 22 18341614841172626278
14528608 73 18335144219807306796
14576447 43 18409726292141993290
15196674 1 18409729530531432274
17834072 33 18408886239551450052
17870717 6 18202011992787552759
1813 80 13973974220323058312
18681886 176 18341610464943804160
200 152 18413107272842664267
20300324 65 18410012139321253033
20645477 70 18337391514010894362
20871999 31 18411695491797464395
21054139 6 18334572494961893030
21267235 1 18337958982438319891
21426921 1 18412545401469534985
21709351 56 18260545649675314636
221490 88 18338801242040056355
2297311 6 18201726158513910333
23402539 116 18335417984663547838
23402655 69 18335420127910237608
23557571 272 18060424573159216801
23559900 14 18342448274981300353
300161 21 18187078438564522530
34797466 226 17846505854876465772
3545911 37 18408041801488639149
4214541 1 18410855430242907701
474 4 17530972397066610628
5104073 3 18409446955747403418
58051976 100 18413103961744580551
59755656 520 16588025710490421515
67856867 119 18335134345424694656
7062679 117 18411982485437995751
7495541 125 17417809591105131256
77779 3 18410573963703105359
9709674 26 18410017623789372331

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
13.06
2.09
0.72
9.41
0.04
0
0.12
2.89
-2.32
0.02
0.05
0.05
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
740.418

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$