NMPC 1516-taraxeryl acetate (94225)
  -OEChem-12162311153D

 86 90  0     1  0  0  0  0  0999 V2000
   -6.2329    0.4755   -0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3576    2.6924   -1.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389    0.0353    0.4693 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0986   -0.0848    0.7512 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2507   -1.3107    0.3387 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3906    0.3092    0.2382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7070   -0.9683   -0.3988 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9226    0.0629    0.6141 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7008   -1.0140   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    1.0842    1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.2175   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635   -1.0732   -0.1871 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6828    0.9096    1.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779   -1.0079   -0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0200   -2.3444   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    1.3325    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747    1.3482    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8066    0.4561   -0.5134 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7997   -1.6221   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -0.6455    2.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -2.0938    1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2643    1.3290    0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3895   -1.8764   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353   -0.6344   -0.7468 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7569    1.8277   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.3093   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9924    0.7613   -1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506   -2.2570    0.7834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7162   -1.6813   -1.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453   -1.8232    0.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2659    3.1234   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1070    2.1825    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8084    1.7118   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1027    1.7037    0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984    0.4696   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4075   -0.4675   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -0.3419    1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    1.1204    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    2.0778    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943   -3.2337   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -1.8266   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    1.8877    1.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.2816    2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4126   -2.9339   -1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2198   -2.9341    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    1.8398   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4211    1.9500    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1422    2.1841    1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3739    1.1288    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5002    0.9027   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292   -2.5654   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953   -0.9531   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3037   -0.2658    2.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4504   -1.7334    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983   -0.3669    2.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -1.4549    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5244   -2.6293    1.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -2.8619    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    1.0156    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5806    2.3719    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622   -2.8175   -1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3708   -1.3441   -1.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7997   -0.6677    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    1.0752   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2507    1.3254   -1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4633    2.3315   -0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.9578   -1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2127    0.8083   -2.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5857   -1.9360    1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0295   -2.6672    1.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4707   -3.0737    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2148   -1.2244   -2.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -2.7531   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7962   -1.5852   -1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -2.8215    0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8813   -1.3356    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0143   -1.9679    0.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0251    3.5210   -1.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3638    2.9627   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0494    3.9020   -0.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9742    2.9685    1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5511    1.3164    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    2.5469   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9173    1.4576    1.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7897    0.9824   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5580    2.6969    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 33  1  0  0  0  0
  2 33  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 37  1  0  0  0  0
  9 23  2  0  0  0  0
 10 13  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 15  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 12 28  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 22  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 25  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 21 56  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 27  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 27  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 67  1  0  0  0  0
 27 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 29 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 30 75  1  0  0  0  0
 30 76  1  0  0  0  0
 30 77  1  0  0  0  0
 31 78  1  0  0  0  0
 31 79  1  0  0  0  0
 31 80  1  0  0  0  0
 32 81  1  0  0  0  0
 32 82  1  0  0  0  0
 32 83  1  0  0  0  0
 33 34  1  0  0  0  0
 34 84  1  0  0  0  0
 34 85  1  0  0  0  0
 34 86  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94225

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
18 0.28
19 0.14
2 -0.57
23 -0.29
33 0.66
34 0.06
5 0.14
6 0.14
61 0.15
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
3 14 29 30 hydrophobe
3 25 31 32 hydrophobe
6 3 4 5 7 11 15 rings
6 3 5 6 9 10 13 rings
6 4 7 14 16 18 22 rings
6 6 8 9 12 19 23 rings
6 8 12 17 24 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0001701100000001

> <PUBCHEM_MMFF94_ENERGY>
165.5779

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.672

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186805773367641569
10554248 39 18341320098636205406
10675989 125 18335980874967897226
10835480 77 18412543223446505161
10906281 52 17823142379679319172
11007060 377 18335706108460987003
11135609 187 18271242837210094248
12236239 1 18408038511522818759
12788726 201 17560809809580934296
13690498 29 17774147055119862063
13782708 43 12391522974691917508
13811026 1 18273213101585061002
14528608 73 18201722886044145446
14931854 50 17917439752436530484
15064981 194 18266198277334220125
15064986 266 18411704318303976135
15082195 135 17988649575711652732
15183329 4 17846499206113850865
15361156 5 18343581867802012045
1577012 14 18409443700220331383
15840311 113 18261112941909295941
17349148 13 16056611975373099274
18222031 100 15482670186949874800
18608769 82 18196377133282548603
19053607 189 17979067512408065576
20157964 124 18411139108827790168
20511986 3 18272644684581266686
20715895 44 18411700972091377182
21033648 29 17676211294610765514
21298829 104 18335702792989165276
21424621 283 17967251966759124769
22393880 68 18272638053210056683
23522609 53 17629793246253949440
23559900 14 17774993644006343361
23569914 152 17199124209915318804
23569943 247 11383020110680931692
23576562 1 18129091398529400325
24771293 8 18041839640385644612
27425 322 17894632603867996800
2838139 119 18261385599413028301
3004659 81 18343021073879955802
350125 39 18343021086427059225
3633792 109 18342742893179818160
4058900 60 18338520721169071371
4073 2 18260832630578948787
4098825 35 18408886252620948723
4149490 64 18187367605701866210
44317340 157 18410015433503010346
504579 68 17489592255269596828
5265222 85 18272086124132128751
5385378 56 16950557740735864730
57724786 102 17023477446284330132
59755656 215 18272368620841316983
59755656 520 17530965757569774747
6086070 43 17346594214189024995
6328613 192 18342176661439216697

> <PUBCHEM_SHAPE_MULTIPOLES>
687.97
18.83
2.94
1.46
9.56
0.41
-0.22
12.25
4.75
-0.59
0.48
0.11
-0.22
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1450.484

> <PUBCHEM_SHAPE_VOLUME>
382.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
