12551
  -OEChem-05102411033D

 27 27  0     0  0  0  0  0  0999 V2000
    0.2091    2.1691    0.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485   -1.7354   -0.5662 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687    0.2589   -0.2508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315    0.1037    0.3577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -2.0927    0.5957 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2717    0.9354    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    1.0882   -0.5477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7706   -1.2940    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    0.7350    0.7039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -1.1254   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932   -1.8890    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    1.3944    0.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    0.9917   -0.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    0.4601   -0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2748    0.5655   -1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    2.0237   -1.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014    1.7080    1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6324    0.1658    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -2.9712   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8229    1.9361    1.4372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    0.4752    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    2.0107    0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379    1.6575   -1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736   -1.6934    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -3.1004    0.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7125    0.6886   -1.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -0.2053    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12551

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
5
10
2
9
7
6
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.62
11 -0.14
13 -0.29
14 -0.3
19 0.15
2 -0.57
23 0.15
24 0.4
25 0.4
26 0.15
27 0.15
3 -0.42
4 -0.47
5 -0.9
6 0.69
7 0.3
8 0.21
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 5 cation
1 5 donor
6 3 4 6 8 10 11 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>
3

> <PUBCHEM_CONFORMER_ID>
0000310700000003

> <PUBCHEM_MMFF94_ENERGY>
26.936

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18122073258136168231
11680986 33 18411143519764861234
12138202 97 18260827150358518511
12382932 28 18410292549198880536
12423570 1 12179842839970191264
13140716 1 18410302380184141226
13380535 21 18337972163017620642
13380535 76 18410569617233079626
13897977 150 18412266150816333328
14251717 144 18340480084774317461
14617773 55 17630899196106078625
14897335 6 18411414033562720990
14911166 2 18265061232092941006
15219456 202 18410017653822014171
15852999 172 18409160030388640978
16945 1 18194414289987965962
18186145 218 18263646169444534237
20588541 1 18409447011540143069
20645477 70 18271238306082523877
21029758 11 18053664677346058774
21947302 44 18410855442953612943
2334 1 18338808912957538034
23402539 116 18336809970753496485
23402655 69 18341885269783862189
23419403 2 14903941352163730515
23559900 14 18199488700435388316
25 1 18336262362665576629
2748010 2 18339098058730002134
528886 8 18410852183121005528
53812653 166 18270962456985761880
63268167 104 18341613689921145249
6333449 129 18341334508140368665
7364860 26 18272370820133779606

> <PUBCHEM_SHAPE_MULTIPOLES>
261.43
5.49
2.25
0.81
2.11
0.68
0.01
-1.99
-0.82
-0.63
0.13
0.08
-0.04
0.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
529.655

> <PUBCHEM_SHAPE_VOLUME>
151.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$