NMPC 1057-Friedelan-3-one (Friedelin) (91472)
  -OEChem-12162303013D

 81 85  0     1  0  0  0  0  0999 V2000
   -6.9543    1.0669   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7352   -0.9645    0.3198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5335    0.3159   -0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8202   -0.7706    0.0662 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4694    0.5400    0.6573 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0759    0.1444    0.1951 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7019   -1.2340   -0.2736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8964    0.6789   -0.0316 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9269    1.5701    0.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781    1.7545    0.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2557   -2.2127   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529   -0.5768    0.0964 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7002   -2.0023    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938   -2.1652   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190    1.3694   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0744   -1.8613   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9500   -1.2576    1.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    0.5851   -1.7077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -0.9739   -1.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    0.5616    2.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4474    1.2478   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6507    1.9906    0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -0.3646   -0.9175 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9809   -0.0929   -0.6342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2771   -2.0457    0.9226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -0.7754    1.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527    2.1894   -0.6234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7360    0.9659   -0.6338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8178    1.4087    1.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    2.4100   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0622   -1.5016   -0.9909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040   -0.6700   -1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    0.1704    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6665    0.7522   -1.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    2.4813    0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1246    1.5465    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9001    2.6504    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    1.9912   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125   -2.4011   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521   -3.1087    0.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -2.1723    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410   -2.9133   -0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0844   -3.1931   -1.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466   -1.9087   -2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    1.5559   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    2.2691    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -1.8807   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6623   -2.7553   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -1.5591    2.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -0.3984    2.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117   -2.0763    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668   -0.0069   -2.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    0.4096   -2.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6179    1.6315   -1.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -0.5039   -2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387   -1.9253   -1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    1.0371    2.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    1.1455    2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6819   -0.4324    2.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9966    2.8588    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9897    2.0042    1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -0.2650   -1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5013   -0.6536    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7417    0.0804   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7764   -1.4126    1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130   -2.6241    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -2.7841    0.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -0.9772    2.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0131    0.0884    1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1052   -1.6415    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5322    2.3843   -1.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4373    3.0518   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    0.6453    2.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9020    1.3405    1.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    2.3835    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603    3.3815   -0.4874 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    2.3913   -0.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9154    2.3518   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6244   -1.6135   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7970   -1.2977   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5913   -2.4582   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  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 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 21  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 24  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 20 59  1  0  0  0  0
 21 24  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
 22 27  1  0  0  0  0
 22 60  1  0  0  0  0
 22 61  1  0  0  0  0
 23 28  1  0  0  0  0
 23 31  1  0  0  0  0
 23 62  1  0  0  0  0
 24 63  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
 25 67  1  0  0  0  0
 26 68  1  0  0  0  0
 26 69  1  0  0  0  0
 26 70  1  0  0  0  0
 27 28  1  0  0  0  0
 27 71  1  0  0  0  0
 27 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 76  1  0  0  0  0
 30 77  1  0  0  0  0
 30 78  1  0  0  0  0
 31 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>
91472

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
23 0.06
27 0.06
28 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
3 21 29 30 hydrophobe
6 2 3 4 5 9 10 rings
6 2 3 6 7 11 14 rings
6 4 5 8 12 13 16 rings
6 6 7 15 19 21 24 rings
6 8 12 22 23 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0001655000000001

> <PUBCHEM_MMFF94_ENERGY>
166.0349

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040438827573458304
10290309 65 18339374027459198658
10319926 262 8214148438676438319
10595046 47 18412824677106329725
10675989 125 17469028965996781677
10835480 77 18411416224080983749
10906281 52 18200890512417998491
11578080 2 17387114391458288676
12011746 2 18271813445200701012
12236239 1 18333446538813968871
12422481 6 12324238364977659488
12516196 113 17989204862710500305
12788726 201 17917714552258512929
13224815 77 18340779173628219338
13533116 47 18130507444740686630
13782708 43 12967132704911085604
13811026 1 18411415124447438914
14528608 73 18413108355548878340
14790565 3 18265616472801429921
14840074 17 17418376900139342701
15082195 135 18339092574732284708
15131766 46 16446171290779608268
15183329 4 18411698760256949197
15196674 1 18411138013157591951
15238133 3 15574715772408661350
15788980 27 18409731746787018699
16993438 75 18189622824684474387
17349148 13 18202570548694011234
17980427 23 17895198843344705381
1813 80 13110962011843160146
18222031 100 13686295781549097626
18608769 82 18335987566964657891
18681886 176 18271800259033936904
200 152 17846779598653262227
20028762 73 18201436909911145454
20511986 3 18337095822169798430
20715895 44 18334857199352538292
21033648 29 18335697286545419832
21279426 13 18339080389065390870
21424621 283 17458625550230449109
21857420 4 13065313192113097077
22393880 68 18410285879378270789
23559900 14 18201148949222035649
23569914 152 16980975545018624460
3004659 81 18409729526394493230
335352 9 18410860933077241710
34797466 226 17989492904823854780
34934 24 18409726274613821582
350125 39 18410855460872187665
3633792 109 18270962341575597557
4073 2 18113343036906098715
4098825 35 18413108347423342685
4340502 62 17095238133976367386
5104073 3 18334581196079741307
5283173 99 18336263444602215957
59755656 215 18410014321407180820

> <PUBCHEM_SHAPE_MULTIPOLES>
632.1
15.6
2.53
1.41
2.3
0.05
0.43
-4.77
-3.65
-0.7
-0.19
-0.13
0.09
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1331.647

> <PUBCHEM_SHAPE_VOLUME>
351.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
