4762
  -OEChem-04192411323D

 28 29  0     1  0  0  0  0  0999 V2000
   -1.1485   -1.3937    0.3383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030    0.7944   -0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.0096   -0.0022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6770   -0.2634   -0.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3322   -0.3873    0.5756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.6115    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8136   -0.1589   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541    2.2297   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.8529   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2925    0.6310    0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.7570   -0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653    0.7270    1.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    0.0330    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    1.2451    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8416   -0.4636   -1.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1039    0.6503   -1.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4024   -0.5513    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886   -0.2063    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357   -2.4792    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7278   -1.8589   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    2.0449   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    3.0994   -0.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    2.5140   -0.6748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -1.4732   -1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    1.1676    1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -1.2980   -1.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394    1.3367    1.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6269    0.1064    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4762

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
16 0.36
2 -0.9
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.27
4 0.42
5 0.27
6 0.28
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000129A00000001

> <PUBCHEM_MMFF94_ENERGY>
27.1372

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18272365365092881640
107287 299 17775288291795209484
10857977 72 18408603690643056689
11132069 177 18412258462877588609
124424 183 18271517594752296110
12716758 59 18264770956664592650
12932764 1 18273210885366177198
13380536 127 17822004285790760048
13581323 91 18114178627315225858
15219456 202 18202562882419909554
15309172 13 17132115749091431502
15501101 241 18059017301243634760
15653759 3 18411698781589354442
15775835 57 18261393286977142217
16945 1 18334855000244860501
17844478 74 18342461430249557616
18175812 5 18201720677771604917
19049666 15 18055637218022018342
200 152 16916776392865624223
20201158 50 18131352981650577878
20279233 1 18343862212352958783
20281407 28 18411708694136724010
20528008 55 18272085006986684519
20645464 45 18272086093486900835
20645477 70 17417529094874711670
20715346 28 18201717370752281838
22802520 49 18198626531981934540
23388829 49 17262988659777619815
23402539 116 18336533984575925159
23557571 272 18409736149266011252
23559900 14 18339080381235293246
2748010 2 18339358681666461807
474 4 14762909040722040242
5902787 121 17824266123001077627
6333449 129 18412823581963522207
69090 78 18060696204503317519
7364860 26 18050575332575815125
77492 1 16805324383530501526
81228 2 18261397715389455173
8809292 202 18341056241821024962

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
5.65
1.64
1
0.68
0.42
0.01
-0.84
0.7
-0.97
-0.29
0.43
0.12
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
533.588

> <PUBCHEM_SHAPE_VOLUME>
145.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$