NMPC 1358-Olean-13(18)-ene (13857720)
  -OEChem-12162307123D

 80 84  0     1  0  0  0  0  0999 V2000
    0.7093   -0.8216   -0.1134 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3419    0.6219   -0.0118 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8751    0.7928   -0.4042 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7343   -0.8297    0.6274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6991   -0.3268    0.3194 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6780   -1.8386    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -1.7298    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4006    1.6623   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2332    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6349    0.2769    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3632    2.1863    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -2.2448    0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850    1.6527   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5861   -1.3275   -0.3268 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5120   -1.2435   -1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    0.0480   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1014    0.7973   -1.9346 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7240    1.2402   -0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9038   -2.2069    0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7885    2.2145    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.5162    2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    1.1140   -0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0961   -1.1810    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8073   -1.0379   -1.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337   -0.8218    1.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9831    1.3686    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3681    0.0586    0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5010   -2.0227   -1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2156    1.9416   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5131    2.4062    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3491    0.8553    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205   -0.1501    1.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3293   -2.8643    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -1.6996    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7098   -2.4839    0.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -1.9938   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2898    1.4880   -1.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8145    2.6712   -0.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    2.5484    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806    2.9388   -0.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -2.9058    1.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1890   -2.7469   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822    2.4023   -0.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9043    2.0194    1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2895   -0.6867   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -1.1090   -2.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -2.3075   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.2814   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -0.2038   -2.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253    1.3545   -2.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050    1.5234   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368    1.3643    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2937   -3.2320    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426   -1.8444    1.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1856    3.2335    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593    1.9849    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -1.3186    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008    0.4093    2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -0.4069    2.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    2.0565   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    0.7638   -1.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4487   -2.0751    0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7113   -1.1135   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3709   -0.7158   -2.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8934   -0.9131   -1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6189   -2.1112   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   -0.7737    1.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6402   -0.2711    2.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6656   -1.8727    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4251    0.0784    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -0.0340    1.8328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0687   -1.4782   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -2.0939   -2.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9113   -3.0379   -1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0170    2.1819    0.1379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9629    2.8607   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6178    1.2266   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2537    3.3568    0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2986    2.6086    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    2.0578    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 31  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 13  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 20  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 19  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 28  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 22  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 21 59  1  0  0  0  0
 22 26  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 27  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 64  1  0  0  0  0
 24 65  1  0  0  0  0
 24 66  1  0  0  0  0
 25 67  1  0  0  0  0
 25 68  1  0  0  0  0
 25 69  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 70  1  0  0  0  0
 27 71  1  0  0  0  0
 28 72  1  0  0  0  0
 28 73  1  0  0  0  0
 28 74  1  0  0  0  0
 29 75  1  0  0  0  0
 29 76  1  0  0  0  0
 29 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 30 80  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13857720

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.28
13 0.14
14 0.14
16 -0.28
22 0.14
4 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
3 26 29 30 hydrophobe
3 9 24 25 hydrophobe
6 1 2 3 5 6 7 rings
6 1 2 4 8 10 13 rings
6 14 16 22 23 26 27 rings
6 3 5 9 11 18 20 rings
6 4 10 12 14 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
00D373B800000001

> <PUBCHEM_MMFF94_ENERGY>
138.1066

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18114198427394106630
11405975 8 18410855481803562528
11578080 2 17559095786864821896
12107183 9 17907861695444224322
12166972 35 18040437715588547900
12236239 1 18260828198050866450
12403259 415 18113893853782819084
12422481 6 18114176406706500684
12633257 1 17967810548583021822
12788726 201 17417533484626914873
13140716 1 18333450958546189970
13224815 77 18202289138226173598
13533116 47 17604142624300743610
13690498 29 17345180302698076527
13782708 43 17703505614119088663
13811026 1 18412822487015867510
13911987 19 16702025339184364936
144659 39 18202844361570327431
14790565 3 18194966245289391785
15021287 119 17022906743904597460
15131766 46 15649613560201344983
15183329 4 18334853913871387614
15196674 1 18409728495296341548
15238133 3 18186810175070855732
15484559 13 15735395897831661469
15788980 27 18342739641124891918
15799311 1 14851604405518335064
1601671 61 18413107251547221192
17349148 13 17894348891113078356
17844677 252 18343308097157951312
17980427 23 18187086195238595236
1813 80 16225761930763981958
18393751 57 15971006495748492081
200 152 18272651285434473122
20511986 3 18339911675748566881
20715895 44 18338514140714443849
21033648 144 18334566975648979676
21033648 29 18130494340763636776
21236236 1 18410854391309039607
21267235 1 18335428984043533979
21279426 13 18411420592183614436
21304253 335 18335707134609705612
21421861 104 17677600983030120986
21859007 373 17387963189024279021
22393880 68 18272374204077418342
23402539 116 18409162216716866271
23522609 53 17970093104848301972
23559900 14 18411417337004735272
23569943 247 17241872195675280546
24771293 8 18267013037891187236
2838139 119 18411974733644772245
3004659 81 18261115167050423508
32027 91 17130167320283050238
335352 9 18335983095164802348
34797466 226 17489315234184424156
34934 24 18409726240686327119
350125 39 18334575720587509244
3633792 109 18338788997990966741
3680242 22 18187079504101618922
404807 14 17192931687356074878
4073 2 18114465673276034986
4144715 1 18335432261161876315
5104073 3 18334855047832399360
5283173 99 18343866601910145721
57724786 102 17168435964374422132
59755656 215 18337675205095264934
59755656 520 16805325483253412483
6086070 43 17846207899477231377
7226269 152 18342176644238437225

> <PUBCHEM_SHAPE_MULTIPOLES>
617.39
14.37
2.61
1.4
2.69
0.27
-0.07
3.9
0.63
-1.17
0.13
0.1
-0.24
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1304.248

> <PUBCHEM_SHAPE_VOLUME>
345.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
