70640589
  -OEChem-04192412043D

 36 38  0     1  0  0  0  0  0999 V2000
   -1.8776    0.6676   -1.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0811   -2.3493   -0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203    2.3549   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3797    0.3430   -0.1534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7625   -0.9018    1.6954 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457    1.8760    0.7145 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059   -1.3314   -0.8261 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -0.6281   -0.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    1.4621    0.7800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747   -0.2220    1.0144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5639   -1.1403    0.5262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9091   -0.3182   -0.5898 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0968    0.4719   -0.2744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7886    1.8073   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433   -0.1581   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4931    1.5660    0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    0.8072    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0932   -3.3675   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    0.5391    0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -1.4782   -0.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8804   -1.3800    1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    0.5186    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -0.9094   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7281   -0.1791   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1245    2.5168    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072    1.6931    0.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4532   -0.2221    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4086   -1.3639    2.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3639    2.1846    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -3.0779   -0.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593   -3.6120    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -4.2641   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5580    3.2078   -1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7341   -2.4025   -1.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4330    2.3337    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444    1.2441    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70640589

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
27
26
29
9
32
25
18
7
24
21
19
14
30
4
12
33
34
2
31
5
23
22
28
15
13
8
16
6
35
3
10
20
17

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.27
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.28
19 0.41
2 -0.56
20 0.47
27 0.36
28 0.36
29 0.15
3 -0.68
33 0.4
34 0.15
35 0.4
36 0.4
4 0.05
5 -0.99
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 cation
1 5 donor
1 9 cation
1 9 donor
3 4 6 16 cation
3 4 7 15 cation
3 7 8 20 cation
5 1 10 11 12 13 rings
5 4 6 15 16 17 rings
6 7 8 15 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0435E3CD00000001

> <PUBCHEM_MMFF94_ENERGY>
46.3692

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.656

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340484559982715568
1100329 8 16464460059482238441
11471102 20 18202276975295756668
12077114 3 18335137592213852353
12236239 1 16415480437285791349
12251169 10 18270691989936345259
12382932 28 18272091625631780874
12500047 106 18410849979865969156
12507560 40 18410860966381905761
12730499 353 18192150392084961765
13140716 1 17984985049147930392
13296908 3 18409171012941750666
13464514 151 17906172846175108821
13544592 145 18268154167134285766
13675066 3 18408327691675899512
14115302 16 18335433330887573948
15219456 202 18411983567933122140
15375358 24 18342451526397760428
15653759 3 18187651318435015505
16945 1 18271815639480739208
18186145 218 18272379624415647391
18219364 16 18341059540382093843
19049666 15 18337677399480544579
200 152 17060330799778036821
20279233 1 18412544318826286788
20645477 56 18410293644289057169
20645477 70 17988640740578861918
21033648 29 18340759386614186417
21501502 16 18123477347369778658
21521239 73 18128797682979831061
23559900 14 18341894048812987910
25 1 18193272988708065197
2748010 2 18337401452374780727
3084891 72 18268705009152691705
34934 24 18341886390522126824
5104073 3 18410293592812513568
633830 44 17915465995593580413
69090 78 18341896324713384923
74978 22 18341048600773161256
81228 2 18044371871398318371
8809292 202 18411423925268315370
9709674 26 18343584074782290630

> <PUBCHEM_SHAPE_MULTIPOLES>
364.1
8.24
2.65
1.05
3
1.45
-0.09
-2.88
-0.35
-1.47
0.18
-0.72
-0.1
1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.385

> <PUBCHEM_SHAPE_VOLUME>
199.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$