NMPC 1589-velutin (5464381)
  -OEChem-12162311463D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.2920   -0.3507    0.0891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4383   -2.6613    0.1870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4800    2.0705   -0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4074   -1.8434   -0.8750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1428    3.2622   -0.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0144    0.1385    0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3582    0.9166   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -0.2849    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288    0.8304   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8928    0.6458    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971    2.1722   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1261    2.0479   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7544    0.9236   -0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3597   -1.4897    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7545   -1.4871    0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4501   -0.2831   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4732   -0.5236   -0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.6395    0.6102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -0.6981   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0863    1.4651    0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    0.2964    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -3.8548    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5557   -2.9319    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4397    2.9685   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651   -2.3927    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628   -1.3072   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5372   -0.2873   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2920    2.5542    1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    2.2455    1.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    2.8404   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0848   -3.8660    1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0413   -4.0217   -0.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3708   -4.6911    0.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4076    0.9258    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791   -3.2526    0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2064   -2.6515    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0152   -3.7666   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5464381

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.47
12 -0.14
13 0.08
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
34 0.45
4 -0.36
5 -0.57
6 -0.53
7 0.09
8 0.08
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
6 1 7 8 9 11 12 rings
6 10 17 18 19 20 21 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
25

> <PUBCHEM_CONFORMER_ID>
0053613D00000007

> <PUBCHEM_MMFF94_ENERGY>
89.573

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18340186528640094880
10411042 1 18121218942587722547
10616163 171 18411419518188777607
1100329 8 17186723814523750723
11186622 123 18333725802062383866
11405975 8 18343022159746987760
11552529 35 17702381934820886475
11796584 16 18337669716179989850
12107183 9 17763183544962730824
12236239 1 17385723578327648928
12403259 226 18412541015917841056
13255334 9 18411986866547510102
13583140 156 17917703660300564336
14341114 176 18340774745448501612
14790565 3 17834961867479853177
14866123 147 17264136060570327656
15042514 8 18408891741821359057
15196674 1 18411418397201955990
15352361 1 18338236093253595043
17492 89 18410292527740348698
17844677 252 18339368555680659464
1813 80 17530966907813648213
19141452 34 18410860949639990393
19958102 18 18116421562580059543
200 152 17489299767917708701
21065198 57 18412262826553967624
21065199 12 18342736351354042536
21065201 7 18335413560815630032
21267235 1 18336271236120692651
21279426 13 18266739073999296701
22122407 14 16128662985194495393
221490 88 18413672413867690368
23402539 116 18334851740407010860
23557571 272 18341334465264672061
23559900 14 18412540981895465888
239999 70 18131639993763072230
316301 35 18410007703079420570
335352 9 18339080368129033885
4073 2 18409450306175276050
4214541 1 18411418397212856312
5104073 3 18272088271204021818
56633871 153 18267317593921809819
59755656 215 18335415764619532687
633830 44 16877952632635469332
6433294 58 18339924805849498518
67856867 119 18188213221039500316
7399639 24 18198046174959196472
77779 3 18411982468358333760
7970288 3 18050566549911539823
9709674 26 18411700997465372948

> <PUBCHEM_SHAPE_MULTIPOLES>
438.11
11.9
3.58
0.69
7.18
2
0
5.42
-0.29
-2.89
-0.08
0.27
0.02
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
967.526

> <PUBCHEM_SHAPE_VOLUME>
235.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
