NMPC 1517-T-Cadinol (160799)
  -OEChem-01102413423D

 42 43  0     1  0  0  0  0  0999 V2000
    0.1899    2.4066    1.3871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7899    0.8860   -0.2677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0703   -0.4078    0.2231 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3092   -0.5429   -0.4762 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0599    2.1595   -0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1623    0.7110   -0.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577    1.9976   -0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1917    0.9424    0.3643 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1058   -1.7713   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9620   -1.6208    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421   -0.2501   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935    3.4156   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -1.5574   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979   -1.8938   -0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3977   -1.6843    1.4773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1343   -2.7901   -0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9250    0.8018   -1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883   -0.2918    1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350   -0.6274   -1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    0.6740   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4091    0.8225    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0971    2.8447   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    2.0065   -1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.8583    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1100    0.9445    1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5377   -2.6857   -0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -2.6047    0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -0.0610   -1.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9134   -0.3223    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    4.2821   -0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8303    3.2854   -1.6684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5087    3.6876   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    3.1869    1.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1556   -1.1611   -0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -2.8812   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -1.8003   -1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0922   -0.8841    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -2.6142    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987   -1.5992    2.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8569   -2.8787    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5304   -3.7036   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -2.7424   -1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 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>
160799

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.29
11 0.14
13 -0.28
16 0.14
27 0.15
3 0.14
33 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 11 13 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>
0002741F00000001

> <PUBCHEM_MMFF94_ENERGY>
38.8381

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17762618799306674039
10967382 1 17978231891326167015
11578080 2 17314487276673417780
11680986 33 18340762753999745715
12553582 1 18336547118676100059
13140716 1 18410856538297153595
13380535 76 17043172134615696020
14178342 30 18196932395133409225
1420 336 18337113349968276083
14790565 3 17907315251172382164
15001771 113 18411146809377136764
15309172 13 17330004490717945728
15375462 189 18186811239959280130
15442244 35 18412833499306882635
16752209 62 17975689489751333663
16945 1 18192707843467153854
17990270 104 18339080522278253791
193761 8 18409732828976768412
19591789 44 17115803111425258239
19868273 325 18410859815256966870
20388701 513 18195226863646274962
20510252 161 17982447092637173992
20559304 39 18195807590216191419
20645477 70 18050562151980839751
20871998 184 17615422363001382920
20905425 154 18340773731709509148
21452121 199 18264190551969485274
21501502 16 18338801242404189359
21524375 3 17257930923295502876
22112679 90 18269573700658647563
2255824 54 17833554870172970685
23184049 29 18409442583407657899
2334 1 18338518641813828703
23402539 116 18053934070215788759
23419403 2 17543573925459904316
23526114 1 18338239382945264982
23530152 11 17041765863590972271
23552423 10 18121502624818524463
23557571 272 18057047900711255150
23559900 14 17478890481871301398
23598294 1 17903077733384424074
257057 1 18410280415547081798
2748010 2 18411414025036155007
3060560 45 17689150536076653341
3071541 250 18338807826309732703
33824 294 17689713490816275403
34934 24 18410571807655851212
352729 6 17255962269221937902
6338986 31 18336532854973444627
6992083 37 18270700679008561099
7364860 26 18126285478460497746
7832392 63 18411987987681206097
81228 2 18196088841733270619

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.51
3.76
0.97
0.17
1.81
-0.26
-4.01
0.42
0.61
0.22
-0.49
0.01
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.263

> <PUBCHEM_SHAPE_VOLUME>
187.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
