NMPC 1181-kansenone (21629615)
  -OEChem-12162302003D

 80 83  0     1  0  0  0  0  0999 V2000
    5.8619    3.1561    1.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955   -3.2927    0.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.0214   -0.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1306   -2.0222   -0.3631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5176   -1.9573    0.0082 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6608    0.7653   -0.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2057   -1.2936   -0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4385   -3.1549    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035    0.0099   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    0.0842   -1.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    0.1343    0.3277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9812   -3.2323    0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0564    0.8075   -1.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9662    0.8856    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7860   -1.4217    0.6619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1285   -0.3566    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4964    2.2738   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -2.6432   -1.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7726   -1.3666    0.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4406   -2.0734    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653    2.3944    0.8488 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8157    3.0174   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    0.6193   -2.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.1353   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868    0.3374    1.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0449    0.6839   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8703   -2.5035    0.6567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7033    0.2801    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628    1.5723   -0.4872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5812    2.6883    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8668    3.8921   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9234    2.8729    1.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -2.2197   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -2.9287    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -4.1235    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -0.3239   -2.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0534    0.8561   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    0.2136    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2936   -3.3100    1.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3409   -4.1274    0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1951    1.2025   -2.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0314    1.6736   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058   -1.1766    1.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -1.0706    2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443    0.0955    1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8569    0.4459    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232    2.7808   -1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    2.3877    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499   -3.1653   -1.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0790   -1.8960   -2.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -3.3870   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.8311    0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157   -1.5778   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    2.4970    1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6074    4.0652   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    3.0602   -1.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0710    1.1731   -2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3297   -0.4243   -2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135    1.0116   -2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6360    0.7025    0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1074   -0.2412   -1.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583    0.9270    2.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    0.3683    2.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.6966    1.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138    1.2005   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057   -0.3742   -0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0124    1.0804   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -3.4237    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7606   -2.1778    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1715   -2.7582   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6054    4.0749    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3784   -0.4826   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8791    0.3185    1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767    1.5740   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6043    3.7286   -1.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2931    4.7548   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9321    4.1423   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7367    1.9901    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9849    3.1213    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3351    3.6946    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 71  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 12  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 28  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 26 67  1  0  0  0  0
 27 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 29  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 29 30  2  0  0  0  0
 29 74  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 78  1  0  0  0  0
 32 79  1  0  0  0  0
 32 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21629615

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
13 0.14
19 0.06
2 -0.57
20 0.49
21 0.28
28 0.14
29 -0.29
30 -0.28
31 0.14
32 0.14
4 0.14
6 0.14
7 -0.12
71 0.4
74 0.15
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
3 14 25 26 hydrophobe
3 30 31 32 hydrophobe
4 15 24 28 29 hydrophobe
5 3 4 5 8 12 rings
6 3 4 7 9 10 13 rings
6 6 11 14 17 21 22 rings
6 6 7 9 11 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
5

> <PUBCHEM_CONFORMER_ID>
014A0AAF00000001

> <PUBCHEM_MMFF94_ENERGY>
119.5365

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18338233872834988129
10675989 125 18196938764796242761
10906281 52 17677064515686745190
11456790 92 18042404617257323810
12107183 9 18260818307152686410
12133447 93 18339090384525778204
12403259 118 18336262448406848719
12422481 6 18186515518565089566
12633257 1 16226881323806160442
12857493 111 17693941791223790438
12925494 130 18410569613450211817
13140716 1 18117273864607260358
1361 4 8934735400174654672
14223995 32 18336543829052989301
14466204 15 18409167740446053785
14790565 3 17902521720099124220
15238133 3 18260274074698486884
15840311 113 18268151964359537589
16112460 7 18268437824165853593
1813 80 16009578209595575878
19302320 297 18260276239642526973
20511986 3 18272359846497645667
20691028 202 18196940977306592609
20715895 44 18411698747176933633
21033648 29 18261121772393613611
21298829 104 18411136913830957345
21304253 335 18334300851149135455
21421861 104 17603855660028806858
21859007 373 18411138034801662732
23522609 53 17386304184880945660
23559900 14 18271258139936418542
23569914 152 17124534397722588535
23569914 2 16842157022656268864
24893989 43 11822995160687830273
2748736 6 18411973651197020849
2838139 119 18412259554284461639
350125 39 18333734585338250908
376196 1 18411983546817618419
3862424 121 12325350955229641920
4093350 32 17703792457688491615
4144715 1 18260839236191560707
50742298 180 17459206139710261409
5104073 3 18186804673603118363
6371009 1 18261953076747438877
7970288 3 9366534481084310348
9981440 41 18334019402348644555

> <PUBCHEM_SHAPE_MULTIPOLES>
646.81
16.39
4.55
1.4
16.49
0.69
0.12
19.13
-4.19
3.77
-0.42
-0.7
0.21
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1355.847

> <PUBCHEM_SHAPE_VOLUME>
365

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
