NMPC 1298-Neointermedeol (11877394)
  -OEChem-12162305503D

 42 43  0     1  0  0  0  0  0999 V2000
   -1.8222   -1.3813    1.4184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8151    1.1768    0.0240 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5740   -0.3138   -0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7436   -1.2650   -0.0019 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8151   -0.7977    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3179    2.0375   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1698    1.6469   -0.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.0884   -0.4797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0792   -0.7136   -0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    1.5745   -0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3366    0.7429   -0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    1.4178    1.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5427   -2.6850   -0.5537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2782   -0.3589    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589   -0.8404   -0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5777   -0.3293    1.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -0.3275   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9913   -1.8208   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8410   -0.8470    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    3.0918   -0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2521    2.0009   -1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1088    1.6730   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861    2.6743   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.0258   -1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161   -1.3148   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0928   -0.7969   -1.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    2.1756   -0.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8649    1.7998    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    0.8206    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2453    1.0892   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0815    1.0498    2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916    2.4907    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709    0.9479    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3592   -2.6773   -1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -3.1982   -0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -3.3031   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -1.9549    1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -1.7007   -1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -0.0452   -1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085   -1.1496   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5482   -0.6561    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    0.0173    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11877394

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
14 -0.28
15 0.14
16 -0.3
37 0.4
4 0.28
41 0.15
42 0.15
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
6 2 3 4 7 9 11 rings
6 2 3 5 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B53C1200000001

> <PUBCHEM_MMFF94_ENERGY>
46.6949

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.312

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18340761563924675948
12592029 89 17969504801691635609
12715332 25 18272088327392270839
13024252 1 15430046439357823917
13083527 12 17050451923825282182
13140716 1 18337389456167100313
13296908 3 18342175579249577678
14115302 16 18411140246582985541
14144814 61 18333729096301539394
14713566 1 18413103935827116193
14993402 34 18335137544663348197
15536298 74 18341331192979822356
15669948 3 18334573542780562302
15775835 57 18114184064548682764
16752209 62 18409442561964346647
16945 1 18409442575065441933
17804303 29 18413390934142474812
17834072 14 18200581588120624328
200 152 17489581238577937580
20510252 161 18201997681703561656
20645476 183 17385737884351918086
21452121 199 17833813246720708763
21501502 16 18265894846648261613
22802520 49 18117559745993310153
23184049 29 18193550292844354334
232386 152 18409452505082532628
2334 1 18120654896589024036
23402539 116 18271793588933843741
23419403 2 17187786342188498132
23463225 33 18334009476061609132
23552423 10 17972318687753694461
23557571 272 18201713016067121490
23559900 14 18272365344403593238
2748010 2 18265048218157209757
427121 178 16338966415262136769
559249 180 17971748866575636666
69090 78 18412818080184165215
7364860 26 18197498639485131676
74978 22 18336266833473259188
75552 356 18412543201966010718
77492 1 17531245024505513574
81228 2 18338242540031232952
8809292 202 18334580160971672491

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.95
2.24
1.14
4.64
0.37
-0.41
1.4
0.46
-1.26
0.21
0.29
-0.04
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.56

> <PUBCHEM_SHAPE_VOLUME>
186.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
