ContaminantDB: Showing structure for CHEM064520: Acridine, 9-chloro-

71013
  -OEChem-09222613273D

23 25  0     0  0  0  0  0  0999 V2000
    0.0000   -2.9516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2146   -0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.5049   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1671    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.8994   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3731    1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3731    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   -0.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.9317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    0.9317    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -2.2586    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321   -2.2586    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    2.6838   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692    2.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5945   -0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5945   -0.9768    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265    1.5025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265    1.5026    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71013

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.15
5 0.31
6 0.31
7 0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001156500000001

> <PUBCHEM_MMFF94_ENERGY>
51.8975

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.358

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338786836778105459
10411042 1 15888557821248540975
10608611 8 18410570690912022304
10967382 1 18410575054619484806
11132069 177 18411694383242208432
11471102 20 18410851032064456517
12032990 46 18410862061492947715
13140716 1 18411136887860349569
13221675 6 18410573989446444422
13380535 76 18410855460133787331
13897977 150 18410008793415076917
14144814 61 18410573985183171264
14325111 11 18410573989457227776
14614273 12 18188484671287605261
15196674 1 18410855460128207269
15309172 13 18411427214996752691
15442244 35 18194964037285532106
15536298 74 18343019986899626548
15775835 57 18410578387493046464
16945 1 18122626054686603169
18186145 218 18341054034022978228
193761 8 17689998933867422764
200 152 18131340921994217269
20510252 161 18272654558051996441
20645476 183 17897182396955017654
20645477 70 18339636729565452919
21267235 1 18410865355733136579
21501502 16 18410855464423161573
2334 1 18410574019516509729
23402539 116 18342728646045433718
23402655 69 18269542872280475469
23463225 33 18335700516260202888
23559900 14 18272090513904982204
25 1 18336544911099216071
2748010 2 18409732863061725925
335352 9 18050567339625216694
43471831 8 18335699399416284051
474 4 16879641607704179628
5104073 3 18411138034621808457
528886 8 18411132528468439938
53812653 166 18342172276077017712
54173680 148 18048880989431254594
69090 78 18341889727237157087
7364860 26 18124877863064317047
81228 2 17833536178370102323
8809292 202 18261117395474065395
9709674 26 18340492256738397870

> <PUBCHEM_SHAPE_MULTIPOLES>
305.58
6.1
2.29
0.61
0
1.13
0
-1.36
0
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.009

> <PUBCHEM_SHAPE_VOLUME>
160.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM064520: Acridine, 9-chloro-

Structure for CHEM064520: Acridine, 9-chloro-