NMPC 729-Caryophylladienol II (527418)
  -OEChem-12012308533D

 40 41  0     1  0  0  0  0  0999 V2000
   -3.8037   -0.6213    0.8605 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6814   -0.3651   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2620   -0.2759    0.6241 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8982    0.6995   -0.5408 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4166    0.9891   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604   -1.6288    0.7421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9502   -1.4850   -0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8005   -0.3126    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    1.8288   -0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9503   -1.4795    0.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    1.8454   -0.7837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4625    1.2560    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7880   -1.2036   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8993   -0.1829   -0.1573 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3708    2.8067    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -1.8709   -1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2610    0.2225    1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348    0.1740   -1.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7671    1.0816   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    1.8500   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9851   -2.1557    1.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -2.2759   -0.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756   -1.5543   -1.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009   -1.3206   -1.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -2.4577   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8498   -1.2430    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7731   -0.1628    0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6608    0.5069    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1101   -0.6982    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317   -2.4075    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    2.8904   -0.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    1.3524   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    1.3412    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3644    1.8816    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805   -0.1590   -1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442    2.8252    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030    3.6197    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2352   -1.6714   -2.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608   -2.6425   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3891   -0.4741    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
527418

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
9
22
25
30
39
45
11
20
35
17
38
12
40
48
14
23
42
3
5
28
19
49
2
44
4
36
37
41
43
21
8
16
47
10
7
18
27
26
6
29
34
31
15
24
32
33
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 0.14
13 -0.28
14 0.42
15 -0.3
16 -0.3
36 0.15
37 0.15
38 0.15
39 0.15
4 0.12
40 0.4
9 -0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 7 8 hydrophobe
4 2 3 4 5 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
00080C3A00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4235

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260545658186101610
10353120 184 18187368718166427678
104564 63 18265055730271275081
108231 29 18411135827204244696
10922523 26 18342460292283872806
11086676 242 18408609179358157481
11132069 177 18411415081508438993
12382932 28 18340200774208111305
12553582 1 18341051920772390333
12654903 92 18272654579637446479
13140716 1 18192430994423513427
13221675 6 18407760330891298339
14251711 518 18263913354806730907
14251745 187 18050849124161949424
14614273 12 17969490511871217949
15375462 189 18335702770933560120
15775835 57 18337962284814366469
16945 1 18272369819031723461
19868273 325 18412254047603579623
20510252 161 18340204081628419464
20645476 183 17459490869590667038
20871998 184 18341891836055511157
21501502 16 18196648725164516356
21634736 98 18335994107682670820
22721475 48 18335704982936708365
22802520 49 18337964500764394154
232386 152 18408320003847957068
2334 1 18119531178557235672
23402539 116 18339345444556591670
23419403 2 16622870449255078113
23557571 272 18273492373512535370
23559900 14 18269267973024983258
2748010 2 18050002190680201165
2897 32 18188489047426665413
296302 2 15841833373560256170
353137 74 18260545572154795768
427121 178 16123348839402677961
53812654 25 18411417323523578408
63268167 104 18337393854414162209
69090 78 18202556259575291919
6992083 37 18130515209814769395
7364860 26 18126848437014546153
7832392 63 18200034074448320407
81228 2 18337681806391589456

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.22
2.54
1.15
0.77
1.09
-0.08
-1.35
0.46
-0.53
-0.1
0.1
-0.34
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.01

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
