Cannabis Compound Database: Showing structure for CDB005892 (1-Ethylfluoranthene)

15660757
  -OEChem-12282222013D

32 35  0     0  0  0  0  0  0999 V2000
    0.0417    0.7067    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675   -0.3224    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -1.5464   -0.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2880    0.1133    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -1.2955   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4921    2.0096    0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500   -0.1511    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4301    3.1734    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    2.2396    0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    1.1780    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736   -2.7001   -0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5487    0.6748    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003   -2.1477   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139   -1.3293   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -2.5846   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6478   -0.1871    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759   -1.5799   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    3.7486   -1.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043    2.9515    0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763    3.9691    0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    3.2540    0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8692    1.3965    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -3.6770   -0.2420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7362    1.7357    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -3.2213   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -1.2814   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -3.4828   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540    0.2224    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3517   -2.2225   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730    4.0755   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4708    4.6138   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    3.0088   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15660757

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
6 -0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 18 hydrophobe
5 1 2 3 4 5 rings
6 1 2 6 7 9 10 rings
6 2 3 7 11 14 15 rings
6 4 5 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00EEF6D500000001

> <PUBCHEM_MMFF94_ENERGY>
75.4053

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.677

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17547263642588639866
10411042 1 18411419471013339151
10967382 1 18339643476468444731
1100329 8 17185872792460561642
11471102 20 18339919424239119807
11578080 2 17200475630028366361
116883 192 18268427923701122999
12035759 4 18045533908964843988
12553582 1 18339366257788740491
13132413 78 18341617069912759701
13140716 1 18411418423029866946
13583140 156 13828985903702717959
138480 1 18411419544090255240
14178342 30 18126555949941746291
14790565 3 18049735297181835580
15042514 8 17400926293339414610
15442244 35 18341616971202300011
15490181 8 17474665525897273830
16945 1 18267021665598886698
193761 8 18195246616105884416
19591789 44 17041208406932793131
20510252 161 17982448192117250778
20739085 24 18122939514828203577
20905425 154 18341054021322536934
21197605 99 17837230177638753777
21267235 1 18340779186091667063
221490 88 18337679740259586499
2255824 54 17977387457990794645
23184049 29 18194681471413729266
2334 1 18267585886772826962
23419403 2 17753572868559084246
23463225 33 18411136952411615106
23557571 272 17841155446728490014
23559900 14 17407114362794201318
238 59 17616485913205223855
2748010 2 18339641256080947070
335352 9 18195810669760295647
34934 24 18412255142809969819
350125 39 18050577244057625968
352729 6 17114666216069776458
54173680 148 17690845558127148698
589210 1 18194399992078689284
7364860 26 18341613788462793419
7832392 63 18413672426488932667
81228 2 18263933128714751816

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
4.82
4.09
0.7
1.81
2.62
0.05
-2.3
-0.11
-0.46
0.62
0.04
0.24
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.356

> <PUBCHEM_SHAPE_VOLUME>
181.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005892 (1-Ethylfluoranthene)

Structure for CDB005892 (1-Ethylfluoranthene)