2206
  -OEChem-05052416053D

 26 27  0     1  0  0  0  0  0999 V2000
   -0.7476    2.5568    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4496    0.1996   -0.1502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788   -0.8522   -0.0876 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6144   -0.2849    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505    0.0131   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1459    1.4035   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643    1.0522    0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670   -1.9401   -1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420   -1.1100    0.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8282    1.0486   -0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4658   -1.2075    0.4090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.8655   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8442   -1.3906    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145   -0.3540    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3572    1.7548    0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2360   -2.1966   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7694   -1.6711   -1.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7408   -2.8444   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932   -1.8535    1.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -1.6335   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.4944    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4738    2.0021   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8226   -2.0261    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8849    1.6701   -0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2402   -2.3370    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7878   -0.4964    0.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2206

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
2 -0.16
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.49
4 -0.04
5 0.12
6 0.62
7 -0.14
8 0.37
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000089E00000001

> <PUBCHEM_MMFF94_ENERGY>
54.083

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337673147515720944
11132069 177 18201431510656328986
12032990 46 18409455803496232675
12251169 10 18272368702313813658
12932764 1 17989197162145127970
13221675 6 18410576193028612750
13380535 76 17979632334575856541
13581323 91 18272650151452272190
14144814 61 18410855430321905666
14325111 11 18409168788022181704
14993402 34 18271523195447640191
15076042 46 18268710519579940665
15309172 13 18201444649019446091
15375462 189 18338519758610730011
15375462 478 18407759235426698727
15442244 35 18120089473225193658
15490181 8 17621315741236925853
15669948 3 18272085036951391494
15775835 57 18413395336573520080
16945 1 18341604906696986300
19422 9 18335708221326153970
200 152 18336816555064688863
20510252 161 18131636646981553609
20559304 39 18408887339131727464
20871998 184 18272088266819441631
21267235 1 18409177618380237122
21501502 16 18335987458793721408
22445834 79 18335699412453861346
23402539 116 18202273710988489823
23419403 2 15259955375149121071
23463225 33 18409451379510943863
23559900 14 18267858390116841802
25610 137 18261679258700319400
2748010 2 17908986500234717326
3312278 4 18334014982114678649
465052 167 18267315416278509683
5104073 3 18409448059780923256
53812654 25 18342736359838326119
57096353 35 18334862765772501014
7364860 26 18341896342051386180

> <PUBCHEM_SHAPE_MULTIPOLES>
272.28
6.01
2.01
0.75
0.73
0.46
-0.07
-1.24
0.77
-0.53
-0.16
-0.04
-0.21
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.654

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$