NMPC 1419-Piperine  (638024)
  -OEChem-12162310413D

 40 42  0     0  0  0  0  0  0999 V2000
   -3.5473    1.9894    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081   -1.7499    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -0.5197   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -0.0685    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537   -1.3815   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591    0.1264   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -1.9195   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.4831    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.5203    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    0.7817    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.1963    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.9709    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.6855    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.8136   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    0.0169   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -0.3094    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.4870    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.2568   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.5369   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    1.1344   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -1.6391    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290   -1.8799   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449   -1.6114   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    0.6286   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6905    0.4882   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -3.0108   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -1.5243   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    1.5708    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942    0.0675    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -2.0046    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -1.8779    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -0.8221    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.9985   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.8829    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4173   -0.5543    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755    2.4141   -1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1218    2.2891   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6392    1.6850   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -2.5607   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -1.5302    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
638024

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.62
11 -0.14
12 -0.15
13 0.08
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 0.56
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 2 3 13 15 21 rings
6 13 14 15 16 19 20 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BC4800000001

> <PUBCHEM_MMFF94_ENERGY>
46.0376

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 15985096427614015730
10299344 5 18410578378913563959
10595046 47 18409735088013605836
106641 1 17560794451627066488
10670039 82 14418404452031448134
10912923 1 18341906189868252720
11315181 36 17846501452687766961
11524674 6 16271926030600427775
11646440 116 14764627512739544738
11719270 70 18060138721500159887
12107183 9 17687467862485259088
12166972 35 18410013251407293353
12236239 1 18411702092676992557
12555020 224 18040435507933010443
12596602 18 17775284958958597738
13288520 33 18202565099351105953
13533116 47 18407760339829470696
13668630 136 18411702084129386222
13862211 1 18343302569592810185
1420 363 16056885740719957093
14251752 14 18333725798099102109
14251764 18 18411702097731355316
15183329 4 17895187805689963771
15188451 53 17989201547095695155
15250474 111 18411698794300793595
15348495 7 15051724339500011599
15716309 27 16558749027156860661
17834072 33 18408608071325322704
17844677 252 17489873747410515417
17857418 61 18411982463984121819
18222031 100 18334008410730806984
19489759 90 17775007873660126169
20028762 73 18411698747652525082
21623969 137 14908185252324539292
220451 1 18411147943359487153
22061861 79 17385722499768397399
221357 26 17530682096053686268
2215653 11 17385726889493876000
22956985 138 17628371372173131214
2303208 19 15482404087497492076
23035841 295 18273217508790959155
23081809 10 18411145739925486113
23198884 109 17385719210825476311
23402539 116 18413671323020077677
23522609 53 18124909882246592729
23559900 14 18268986660904050681
249999 5 17415547972643761192
29717793 49 18333734615408393932
3004659 81 18259982682541893824
3014965 18 17603580799085181042
397830 11 16271346625804615474
4015057 19 17895767303878622441
4073 2 17458918148728968672
4340502 62 14549018771659105060
439807 62 18337112393024538531
465052 167 18341619213607647846
504579 68 18188221965412885124
5104073 3 17632020870387289265
5283156 175 18412263939577880971
531348 171 18188203209586101957
542803 24 8574712386163511960
559249 180 18343581842206145135
59682541 52 17313099731395445818
59755656 215 16660359260013005371
59755656 520 17022911142689411841
7495541 125 17703508878104134712

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
20.99
1.82
1.04
5.52
0.36
-0.14
8.39
-3.49
0.01
-0.03
0.27
0
-2.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.131

> <PUBCHEM_SHAPE_VOLUME>
226.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
