ContaminantDB: Showing structure for CHEM022591: 4-Hydroxyclonidine

92660
  -OEChem-10191916553D

24 25  0     0  0  0  0  0  0999 V2000
   -0.3579    2.7304   -0.5469 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535   -2.7288   -0.5471 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4140   -0.0025    0.7906 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.0000   -0.8246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731    0.0019   -0.9526 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    0.0016    1.1320 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2725   -0.0035    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5064    0.0013    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    0.0016   -0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4554    0.0008   -0.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348    1.2083   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -1.2078   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    1.2072    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.2089    0.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1214   -0.0014    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.8860    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8918   -0.8992    0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7505   -0.8840    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7516    0.8904    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3265   -0.0022   -1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9794    0.0014   -1.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9801    2.1468    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831   -2.1456    0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7146    0.9172    0.8897 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 15  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  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 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92660

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.1
11 0.18
12 0.18
13 -0.15
14 -0.15
15 0.08
2 -0.18
20 0.4
21 0.4
22 0.15
23 0.15
24 0.45
3 -0.53
4 -0.82
5 -0.55
6 -0.7
7 0.37
8 0.25
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 donor
1 4 donor
1 5 donor
4 4 5 6 9 cation
5 4 6 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>
4

> <PUBCHEM_CONFORMER_ID>
000169F400000001

> <PUBCHEM_MMFF94_ENERGY>
54.9075

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.491

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18114750424969907141
11132069 177 18342455941518515757
12119455 92 17132112416296835173
12236239 1 17676211273177932156
12251169 10 18412824715703097456
13140716 1 18194976351499991451
13581323 91 18334855009103813874
14178342 30 18269857375476441075
15209294 21 17845387561404015113
15309172 13 18411699867978852747
15375462 189 17822290218811544992
15375462 478 17894349960311924221
15669948 3 18337390560322056342
15775835 57 18342737403499912226
16945 1 18410862057788700887
17846911 113 18341892974437992241
18186145 218 17418092092188771602
19049666 15 17843688755535031142
19422 9 17676769777908728394
200 152 15719105860098431776
20510252 161 18271247118696564656
20645464 45 17846497045207269670
20871998 184 18336824195600544381
21486144 27 17275094064030323520
21501502 16 18053945335909685669
21650355 55 18337098064089842960
2297311 6 18339373985141450332
23402539 116 18343292678615541255
23419403 2 16836792548415615509
23559900 14 18273222976189498782
23598294 1 18262510390949653400
2748010 2 18049456846483437543
3250762 1 17689720757694523623
4072396 5 18261948558146203523
43471831 8 18263363607588364179
465052 167 17896054277009135843
69090 78 17489864951475553559
77492 1 17676491652858822094
81228 2 17982990521890921102
90316 7 18260543385869405133

> <PUBCHEM_SHAPE_MULTIPOLES>
291.62
6.59
2.16
1.02
2.99
0
0.18
0
2.24
-1.14
-0.62
0.54
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
601.947

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM022591: 4-Hydroxyclonidine

Structure for CHEM022591: 4-Hydroxyclonidine