NMPC 1218-Lupenol (259846)
  -OEChem-12162304593D

 81 85  0     1  0  0  0  0  0999 V2000
   -5.8132    1.6024    0.9021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -1.0328    0.2422 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0209   -1.0594   -0.4060 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0743    0.4210    0.0655 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9040    0.0418    0.3176 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6277    0.6170    0.3660 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3720   -0.0287   -0.1541 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9892   -1.4153    0.1497 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4214   -0.4969   -0.4021 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7096   -2.4654   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -2.0523   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.4824    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    1.4379    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123   -2.4888   -0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8937   -1.9089   -0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    0.9493    0.4088 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9975   -0.3725   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651    2.0170   -0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -1.4451    1.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673   -0.7790   -1.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4246   -1.1865   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7676    0.2385    0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9247    0.6213    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525    1.1221   -0.3905 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.3835    2.0340   -0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -1.7967    1.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3970    2.3131   -0.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588   -1.0420   -1.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6382   -1.1203    0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5667    2.3733   -1.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2332    3.4194    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0214    0.6256   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -0.1768    1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3703    0.0967   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -0.3422   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970   -3.1953   -0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -2.8506    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0967   -3.0777   -0.2334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3633   -1.9467   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364    1.3575    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    2.4915    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    1.7966   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8470    2.1512    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -3.4842   -0.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -2.3510   -1.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476   -2.6590   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0498   -2.1654    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    1.0305    1.4958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051    2.4178   -0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    2.7483    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3826   -1.5059    2.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0126   -2.4470    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1875   -0.7625    2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9551   -0.7878   -2.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -1.5483   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309    0.1881   -2.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4693   -1.2221   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -1.9246    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3340    0.1822    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4337    0.7325   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692    1.1146    2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0047   -0.3779    2.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685    1.1684    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3618    1.2159   -0.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7480    3.0684   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1908    1.7440   -2.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0530   -1.8808    2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358   -2.7685    1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6080   -1.0784    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6531   -0.9787   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2994   -2.1036   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1760   -0.5544   -2.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4599   -2.1995    0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7260   -0.9807    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615   -0.7738    1.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1037    2.5253    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4318    1.8135   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0022   -2.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    3.4073   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2154    4.4045    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121    3.3677    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 76  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 26  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
  9 35  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 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
 16 27  1  0  0  0  0
 16 48  1  0  0  0  0
 17 24  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 25  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 21 22  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
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 25  1  0  0  0  0
 24 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 30 79  1  0  0  0  0
 31 80  1  0  0  0  0
 31 81  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
259846

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
16 0.14
24 0.28
27 -0.28
30 0.14
31 -0.3
76 0.4
80 0.15
81 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
3 17 28 29 hydrophobe
5 7 8 16 21 22 rings
6 2 3 4 5 12 13 rings
6 2 4 6 9 11 15 rings
6 3 5 7 8 10 14 rings
6 6 9 17 18 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
10

> <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>
0003F70600000001

> <PUBCHEM_MMFF94_ENERGY>
160.0254

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.693

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342735230467681589
10906281 52 18130522876431554575
11578080 2 14202839803428238436
12107183 9 17832138321218135658
12166972 35 18408325484068315460
12236239 1 17989203733302795990
12403259 415 18040712537565770117
12403260 363 18339638941188604664
12422481 6 17749383775921909628
12633257 1 17603854642537821232
12788726 201 17346046584352592617
13224815 77 18272938215182959130
13583140 156 17967543341376938320
13782708 43 17604144826885957498
13811026 1 18408599284154408043
13944108 23 16025613078700670165
14251764 38 18336831883508108165
14528608 73 18413389860500812764
14787075 74 18411979178444942771
14790565 3 18413109489098451981
14856354 85 16702024214577822679
15183329 4 18411694370731742479
15196674 1 18412261731532219599
15788980 27 18335985289608279579
15961568 22 17749392602465325124
17349148 13 17917993862571491331
17844677 252 18335144171987757261
18608769 82 18265616670739574219
18681886 176 18272364262077518826
20511986 3 18341879810437057082
20715895 44 18266453200812778237
21033648 144 18335692897125656236
21033648 29 17168131343338827213
21267235 1 18341901774868666982
21315764 268 18260541182814491541
22149856 69 18131080333475382307
22393880 68 18188763942940863493
23227448 37 18410291436506834790
23402539 116 18131062710955398063
23522609 53 17986698006939714945
23559900 14 18271244915937530374
255183 451 17842847612309080582
2838139 119 18341608252197234029
3004659 81 18409727340303449986
335352 9 18411419506379802038
34797466 226 17988931092899714287
3493558 16 18410579469862462468
350125 39 18410011040300333188
3680242 22 18337107856794853714
4015057 19 18410007754086135369
4073 2 18041003972218024115
4325135 7 18273210898514667447
4340502 62 17821725074451790370
474 4 18260831522851562114
484989 97 18340777030624375770
5104073 3 18407761430529371545
513532 50 17917720102416646916
5283173 99 18334852767099652685
53794403 172 18261681492811859732
6036956 94 16245463314908217348
6086070 43 17897984872907745486
67856867 119 18411694392116973072

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
14.08
3.04
1.39
5.06
1
-0.01
3.51
1.12
-2.56
0.17
0.3
-0.11
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1333.4

> <PUBCHEM_SHAPE_VOLUME>
354.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
