31513
  -OEChem-05082412003D

 33 33  0     1  0  0  0  0  0999 V2000
    1.9851   -1.8211   -1.7441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5803    2.6463   -0.1309 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725   -2.0224    0.5849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2716    0.5965    0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0327    0.6694    0.8198 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806   -0.5579   -1.0656 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5928   -0.2528   -0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -0.6050    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559   -1.2878   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    1.0673   -0.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1542    1.3526   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -1.0025    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    0.3177    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9618    0.5982    1.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6502    3.6436   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8355   -3.3422    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3043    0.1862   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9719   -0.8588   -0.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7023   -1.4183    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415   -2.2961   -0.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.8307   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1110    0.9017    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   -1.9889   -2.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569   -0.1589    2.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9911    1.5651    2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781    0.3772    1.5951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -0.2409    0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    3.5234   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    3.6827    0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556    4.6112   -0.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -3.4691    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -3.6286   -0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6236   -4.0256    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31513

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
35
33
34
37
1
8
25
23
27
14
4
18
31
13
42
29
24
30
39
9
32
16
11
43
21
41
12
19
22
40
6
7
36
15
28
10
38
26
17
20
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 -0.15
11 0.08
12 0.08
13 0.08
14 0.27
15 0.28
16 0.28
2 -0.36
20 0.15
21 0.15
22 0.36
23 0.4
27 0.45
3 -0.36
4 -0.53
5 -0.9
6 0.42
7 -0.14
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00007B1900000023

> <PUBCHEM_MMFF94_ENERGY>
56.0501

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 16880727907706357042
12382932 28 18411422851130540858
12553582 1 18048898564690819199
13083527 12 17619057773818762899
13294875 104 17186426950832329088
14022347 108 18044688405892561363
14022349 108 17618504727975504528
14817 1 13517390536161852102
15490181 7 17979916008417274999
16945 1 18335433322002259447
18380122 1 18202004365010160654
19049666 15 17983581801711857574
193761 8 17906191877159041789
20388701 513 18409165493624075084
20510252 161 18196382415675207889
20645477 70 17330850526467308551
21421861 104 17686921813666023355
21524375 3 17764869095934800149
21650355 55 18262786484242223194
2334 1 18121235417559614991
23388829 49 17623284283482832439
23402539 116 18340469124276150183
23419403 2 17540219444316644607
23526113 38 17409933522758595030
23557571 272 18341904021004356302
23559900 14 18339933632212455494
27216 239 17843658158251578304
2748010 2 18270137789016117287
3071541 236 18187078412931842855
5902787 121 17900827359410716883
7097593 13 18042946706912985658
7364860 26 17619371121873864695
81228 2 18339093622176088651
84936 182 16898199847261775644
90316 7 18334284396749784976

> <PUBCHEM_SHAPE_MULTIPOLES>
300.81
4.95
3.47
1.24
4
1.39
0.06
-0.87
2.61
-2.83
-0.31
1.32
-0.26
1.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
613.629

> <PUBCHEM_SHAPE_VOLUME>
175.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$