ContaminantDB: Showing structure for CHEM022210: Apraclonidine

2216
  -OEChem-03112017543D

25 26  0     0  0  0  0  0  0999 V2000
   -0.3465    2.7266    0.5514 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -2.7322    0.5464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1993   -0.0036    0.8219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8774   -0.0053    0.9521 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476    0.0020   -1.1336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4587    0.0060   -0.8002 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    0.0028   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    0.0029   -1.4495 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9987   -0.0027    0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -0.0022    0.5143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289    1.2072    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1321   -1.2088    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1190    0.0035   -0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546    1.2100   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.2060   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9032   -0.8874   -0.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    0.8978   -0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7520    0.8903   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7525   -0.8842   -2.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3316   -0.0051    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -0.0120    1.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    2.1511   -0.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801   -2.1449   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9419   -0.8685   -0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9399    0.8823   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2216

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.18
10 0.1
11 0.18
12 0.18
13 0.1
14 -0.15
15 -0.15
2 -0.18
20 0.4
21 0.4
22 0.15
23 0.15
24 0.4
25 0.4
3 -0.82
4 -0.55
5 -0.7
6 -0.9
7 0.37
8 0.25
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_CONFORMER_ID>
000008A800000001

> <PUBCHEM_MMFF94_ENERGY>
65.7442

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.567

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18412270561674042917
11680986 33 18051969518015326481
12119455 92 13912315798296024489
12236239 1 17676201368972785090
12251169 10 8790879679388095798
14115302 16 18259988205790721670
14614273 12 18116427047100691941
14911166 2 18410847781391300989
14993402 34 18186239532614677149
15207287 21 17989205949627493590
15775835 57 17385446531092624366
16945 1 18410849967461037403
17134986 127 17401495840220242628
18186145 218 18410289224714961921
187816 3 18411136935131246239
20201158 50 17918278653489944310
20279233 1 17917996092145009558
20344682 1 17704069603406752364
20645476 183 17821728372675696859
20871999 31 18265899231746690847
21119208 17 17821728334057407798
21501502 16 18053382102541163859
22802520 49 18058744489342677566
23402539 116 18341886368767878108
23557571 272 18202566164118328392
23559900 14 18413105087632628056
2748010 2 18048302642731577531
3250762 1 17761771071762884849
3286 77 16343982507387584770
353137 74 18338517417895628089
4175511 318 17894346687641985367
537710 114 18261108560989847453
77492 1 17676202468399990890
81228 2 18200328631769269376

> <PUBCHEM_SHAPE_MULTIPOLES>
292.51
6.65
2.15
1.03
2.84
0.01
0.18
-0.01
2.31
-1.11
-0.63
0.54
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.585

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022210: Apraclonidine

Structure for CHEM022210: Apraclonidine