5406463
  -OEChem-04232421253D

 27 30  0     0  0  0  0  0  0999 V2000
   -2.6708   -1.5885    0.0278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750   -1.5215    0.0063 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9258   -1.0887    0.0950 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    0.7810    0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5048    2.0565    0.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279    1.9931   -0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777    0.6691   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4341   -0.4905    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -0.5573   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5776    0.5592    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6271   -0.9193   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8671    0.2844   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.3530    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.5337   -0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    0.7266   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0444   -0.7235   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5882    2.2520    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0344    2.9046   -0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    2.1594   -1.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381    2.8039    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698    0.8669   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -2.5437    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -1.6082   -0.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    2.4326    0.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0590   -2.6119   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    1.2918    0.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432   -1.1467   -0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  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  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5406463

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.5
10 0.01
11 0.42
12 -0.05
13 -0.15
14 -0.14
15 -0.15
16 -0.15
2 -0.62
21 0.15
22 0.4
23 0.4
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.5
4 -0.14
5 0.14
6 0.14
7 -0.14
8 0.17
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 donor
5 1 3 7 9 12 rings
5 2 4 8 10 11 rings
6 10 11 13 14 15 16 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00527EFF00000001

> <PUBCHEM_MMFF94_ENERGY>
69.6767

> <PUBCHEM_FEATURE_SELFOVERLAP>
37.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410569561530711380
10967382 1 18411136973965293448
11132069 177 18411412929740399272
11471102 20 18411415116031584268
11806522 49 18338514274069459111
12032990 46 18411141346036402386
13140716 1 18267862775014765600
13221675 6 18412261735510727814
13288520 33 18340772538051505038
13296908 3 18411418401496968738
14144814 61 18410855430306068426
14325111 11 18410292497585432588
14576447 43 18057028328065317503
15196674 1 18410855455854429925
15219456 202 18411979139632000908
15375462 6 18411138030601218406
15442244 35 18121779431113199330
15536298 74 18342458140805515340
16945 1 18122624946611473056
17802600 8 18411132524505963760
18186145 218 18040431070946748750
200 152 18060410322937289629
20510252 161 18343019956397330808
20645477 70 18341610386843732359
21267235 1 18410865355738456806
21501502 16 18338519625503673424
221490 88 18409738348252252330
2334 1 18411135844199016520
23402539 116 18412254051835354030
23402655 69 18412540985747282805
23463225 33 18409730659959878276
23557571 272 18272662211878701668
23559900 14 18268423543393838506
25610 137 18410858775917001184
2748010 2 18411413999203119156
2871803 45 18335133189798553479
3312278 4 18410575063383499345
335352 9 18050285868954068324
474 4 16951419900097853004
5104073 3 18411136913688117696
537710 114 18410580625208203900
57096353 35 18409169947721277012
69090 78 18343578551259143023
7364860 26 18341049735183136728
8809292 202 18333736827116364219
9709674 26 18410862044540451606

> <PUBCHEM_SHAPE_MULTIPOLES>
314.33
7.13
1.96
0.61
0.59
0.35
0
-1.11
-0.13
-0.24
0
0.01
0.04
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
721.465

> <PUBCHEM_SHAPE_VOLUME>
161.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$