NMPC 947-Damnacanthol (160474)
  -OEChem-12012313093D

 33 35  0     0  0  0  0  0  0999 V2000
    1.9285    2.0709   -0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5461   -2.3983   -0.1177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143    2.4118   -0.3042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535   -2.8413    0.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6002    0.6217    0.9263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3484    0.2564   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216   -1.1151   -0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6573    0.7396   -0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.6812   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3867   -0.6902    0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -0.1490   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7840    1.2047   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542   -1.6385    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -2.0034   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062   -1.5177   -0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    0.3618   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419    1.5694   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957   -1.1734    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5447    1.0837    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7711   -0.2847    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282    2.8106    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0383   -3.0732    0.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953   -0.3686   -0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1922    1.2791   -0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939    2.6411   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -2.2358    0.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3838    1.7734    0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7863   -0.6603    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -3.3011   -0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231    3.8162    0.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1985    2.9000    0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6265    2.3521    1.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    0.9575    0.8455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
160474

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.09
11 -0.14
12 0.4
13 0.4
14 -0.15
15 0.08
16 0.42
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 0.28
22 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.57
33 0.4
4 -0.57
5 -0.68
6 0.09
7 0.09
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
6 6 7 8 11 14 15 rings
6 6 7 9 10 12 13 rings
6 9 10 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000272DA00000002

> <PUBCHEM_MMFF94_ENERGY>
75.1571

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.728

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16896519785748520707
10608611 8 18410575119349975349
10616163 171 18339084916124912175
10967382 1 18410013234247698214
11132069 177 18409448072375537377
11471102 20 18410009905816946431
11578080 2 16986582311486150707
11680986 33 18408892862006132491
12011746 2 18411141316203610380
12251169 10 18410855485929627124
12403259 226 18336543811693239373
12403814 3 17458060469556089397
13140716 1 18266173031795938224
13221675 6 18409450275836379991
138480 1 18410576175806889900
14178342 30 18049995898526764714
14223421 5 18266464389365770283
14790565 3 18193002736555369252
14866123 147 16973372366362334522
15196674 1 18409731716616843591
15442244 35 18338801108843504231
15536298 74 18341333301296899366
1601671 61 18410294718363067068
16945 1 18410295830421954150
17804303 29 18410298029429515444
1813 80 17095527279363560252
18186145 218 18271253729009448421
19591789 44 18193558861177684726
200 152 18130782352965382101
20510252 161 18270400490653736873
21267235 1 18337402586051279743
21279426 13 18194121819725874100
21421861 104 17895747384173290138
221490 88 18335994128846432987
23227448 37 18270398420363416671
2334 1 17977950420844773268
23402539 116 18341324565649878719
23463225 33 18408326566531468583
23559900 14 18341612582088621206
2748010 2 18121787389428954102
335352 9 18193558874252244255
34934 24 18411133654045556310
350125 39 18337678644926277201
5104073 3 18338238163343300187
69090 78 18411980269472293263
7364860 26 18413671322597811596
7832392 63 18340205292571728910
9709674 26 18411425037401347935
9981440 41 17833544978879496104

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.16
2.83
0.69
1.88
0.05
-0.04
0.53
-0.59
-0.97
-0.23
-0.23
0.13
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
903.758

> <PUBCHEM_SHAPE_VOLUME>
211.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
