588766
  -OEChem-12282222343D

 29 30  0     0  0  0  0  0  0999 V2000
    0.4748   -1.5971    0.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    0.1801   -0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.1598    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    0.3287    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8529   -0.3454    0.5568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3384    0.5566    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    0.7490    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7710   -0.7372   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    0.6250   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -1.7625   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2632    1.6137    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -0.9511   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.3897   -0.1545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0169    0.1102   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    1.1099   -0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0636   -0.6074   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783    0.6227    1.6954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6525   -1.0825    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7453    1.1375    0.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9879   -0.5923    0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3674    1.7337    0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1970    1.5568   -1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -0.1831   -1.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517    0.7288   -0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -2.7822   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    2.6210    0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4592   -1.9437   -0.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996    2.2151   -0.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0525   -0.0614   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588766

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.62
10 0.16
11 -0.15
12 -0.15
13 -0.15
14 -0.15
21 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
5 0.17
7 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 9 hydrophobe
6 1 5 6 7 8 10 rings
6 6 8 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>
2

> <PUBCHEM_CONFORMER_ID>
0008FBDE00000001

> <PUBCHEM_MMFF94_ENERGY>
29.2326

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
12119455 92 14562522994603173906
12186901 62 18272933816767195981
12251169 10 10881402036795091274
12390115 104 17987248737689911153
13214271 11 17167868568813090681
14911166 2 18272929435942797417
14993402 34 18334289881306691428
15775835 57 18260546701810445784
16945 1 18270663330183873523
17870717 6 17917445223897519716
1813 80 13110693782603586704
18186145 218 17703783725930126136
200 152 14979961363307420594
20300324 65 18272369793087833325
20325693 3 18343026596448165325
204376 136 16081091489337133074
20645476 183 18187644738556005194
20645477 56 18411418436389619608
20645477 70 16630255736384653550
20871999 31 18343301487308569940
21501502 16 18197488524826197411
21637258 2 14692557841390548749
22079108 93 16588032350262031768
22854114 59 14129058119217659664
23175994 123 16558752338239107720
23366157 5 17972599883700579282
23402539 116 18342733018739008788
23557571 272 18131359638744255526
23559900 14 18131348623165939088
2748010 2 17909247424183319587
449060 50 14851607674315513528
474 4 17240769540363187500
4990 188 17847061073624626724
57096353 35 18340189843816887087
76465 3 9222642498559297729

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
9.14
1.52
0.87
11.07
0.2
0.03
-2.82
3.1
-1.16
0.01
0.53
-0.04
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.171

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$