NMPC 1367-Oxidoselina-1,3,7(11)-trien-8-one (91750195)
  -OEChem-12162307143D

 37 39  0     1  0  0  0  0  0999 V2000
    2.5376    0.4569    1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100   -2.1948    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    0.0975    0.4101 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6768    0.7606   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696    0.8859    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963    0.6185   -0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1167   -0.9199   -0.6892 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2105   -1.3607    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -1.6879   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7013    2.2285   -0.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106   -0.0657   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    1.2912    0.0496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8825   -1.0938   -2.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9800   -1.5351    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087    0.5875    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8946   -0.8053    1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3799    2.7366   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    1.9601    0.7681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2044    0.5832    1.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516    1.0831   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7049   -1.4364   -1.7932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547   -2.7723   -0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364    2.8357    0.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0844    2.4383   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204    2.5679   -0.6837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4527   -0.1607   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8087   -1.0718   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    0.4064   -0.7988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3196   -0.6578   -2.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8661   -0.6112   -2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0433   -2.1543   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790   -2.5927    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0309    1.0421    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -1.2553    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559    2.8705   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    3.1240    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    3.3453    0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91750195

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
9
2
4
6
8
3
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.3
10 0.09
11 0.09
12 -0.28
14 -0.29
15 -0.15
16 -0.15
17 0.14
2 -0.57
3 0.05
32 0.15
33 0.15
34 0.15
4 -0.04
5 0.09
6 0.14
7 0.14
8 0.51
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings
6 6 7 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0577FF3300000001

> <PUBCHEM_MMFF94_ENERGY>
42.2873

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.445

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18115878403498457419
10922523 26 18130797758649063140
11132069 177 18271809080886161489
11715629 250 18128818727945605856
12011746 2 18411426107280175645
12173636 292 18263088862825023332
12186901 62 18337973210973881972
12808571 1 18337118976517689726
128993 33 18271529787784894840
12932764 1 18131063844415073696
13024252 1 11242239750135276159
13221675 6 18412549820473684042
13380535 21 18337119955517019170
13693222 15 15574709218346582960
13764800 53 18335141990260318049
14223421 5 18334020483994275555
14386348 128 18201726179624977520
14787075 74 16813498406316592682
15309172 13 17560530538212641539
15490181 7 18271795852439656648
15775835 57 18201723980575107721
16945 1 18335976549334053515
17844478 74 18337403728475319611
18186145 218 18059585706375480896
18981168 100 17822009748730484055
19422 9 18200605824584132870
19868273 325 18199743824821885981
20511035 2 18126268766769031930
20525323 117 18337379521992159881
21296965 12 18272652299315598565
21501502 16 18337107848331337323
2334 1 18339357466095784411
23402539 116 18341049726888445444
23419403 2 12990709180515605983
23493267 7 18263371295436918752
23557571 272 16081088195013073943
2748010 2 18197780998876400037
353137 74 18120927562851788564
53812653 217 18130494293297554135
5845 1 15478129367025303463
7097593 13 17751345193197081354
8030462 33 18338782481575590398
81228 2 17699270381090883151
90525 40 18272092681776764109

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.27
2.4
1.26
2
0.74
-0.33
1.43
0.18
-0.43
-0.22
-0.33
-0.41
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.91

> <PUBCHEM_SHAPE_VOLUME>
188.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
