NMPC 1394-Pericyclivine-N-oxide (139292135)
  -OEChem-12162307283D

 47 51  0     1  0  0  0  0  0999 V2000
   -0.8972   -2.2152    1.9495 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3353    2.8639    0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.2124   -1.4574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841   -1.3495    1.0076 N   0  3  1  0  0  0  0  0  0  0  0  0
    1.7200   -1.6078   -1.1186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    0.1301    1.3972 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7150   -1.5832   -0.3687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4515    0.2295   -0.7815 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7709    1.0584    0.3327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4579   -0.7509   -1.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855   -1.5686    0.8868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    0.3576    1.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -0.6280   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -1.1753   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474   -0.2745    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8603    2.0961   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6329   -0.1444    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8092   -0.5613   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -0.9885   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6899    0.6060    0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4256    0.3716   -1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800   -1.1124   -1.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9717    0.4902    0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.3559   -0.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    3.8995    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6400    0.2572    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -2.6585   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    0.8871   -1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593    1.6376    0.8383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -0.2191   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0066   -1.4370   -2.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2922   -1.4187    1.8932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091   -2.6148    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6476   -0.1823    2.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7036    1.3790    1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6128   -2.2701   -1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4852   -1.2100    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    1.2705    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5419    1.3698   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4230    0.0064   -1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8576    0.4349   -2.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3686   -1.7718   -2.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7894    1.0680    0.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142   -0.4304   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9050    4.4336    1.1993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    4.6050   -0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4208    3.4669   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  5 36  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  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
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
139292135

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.75
11 0.39
12 0.18
13 -0.28
14 -0.33
15 -0.18
16 0.66
18 -0.29
19 -0.15
2 -0.43
20 -0.15
21 0.14
22 -0.15
23 -0.15
24 -0.15
25 0.28
3 -0.57
36 0.27
37 0.15
38 0.15
4 -0.02
42 0.15
43 0.15
44 0.15
5 0.03
6 0.26
7 0.44
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 anion
1 21 hydrophobe
1 3 acceptor
1 5 cation
1 5 donor
5 5 14 15 17 19 rings
6 17 19 20 22 23 24 rings
6 4 6 7 12 14 15 rings
8 4 6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
084D6DE700000001

> <PUBCHEM_MMFF94_ENERGY>
74.0296

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.167

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17905895769350573681
10366900 7 18339654364854313222
10498660 4 18338794490415212204
10863032 1 18127973001492164037
10906281 52 18337971046326364025
11115154 58 17560506349732745249
11315181 36 17748838414798366726
11640471 11 16588865646931847540
12011746 2 18342171168175746549
12035758 1 18335986484068196051
12293681 160 18188486883179977457
12403259 226 18129382614496699170
12403814 3 18202562864997583686
12788726 201 18335135337134677608
12969540 114 18339344315286051151
13149001 5 18115305725639231027
13224815 77 18060702767350352826
14142880 1 18058742290177270593
14170010 4 18272928363097687733
14955137 171 18200041758482436315
15475509 8 18270968938634983557
15840311 113 17418105312805166665
1601671 61 18338789023528434277
167882 2 18123185981105062629
16945 1 18272092729559565411
17357779 13 18342452642762333301
17980427 23 17703246069598559377
1813 80 17917168155267214773
18769570 83 17458337520769609445
18785283 64 18047482406878343849
200 152 16988844964465784426
20028762 73 10809928270964245409
20600515 1 18116455720344266093
21285901 2 18201438034590313348
23175994 123 18411427240819271291
23352939 185 18131072640434710737
23402539 116 18333723645708842783
23419403 2 17826537718440271729
23557571 272 18411703149718982412
23559900 14 18260833687689490346
238 59 16459096654668702148
4340502 62 10953737768957887565
465052 167 13182443547892817933
6913067 236 18059845156696659150
70251023 43 17912934885477888071
81228 2 18263662674719107024

> <PUBCHEM_SHAPE_MULTIPOLES>
486.92
8.73
2.63
1.49
2.46
2.98
0.2
-1.92
-2.97
-0.08
0.13
-0.31
-0.32
1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1087.889

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
