15047
  -OEChem-04262406553D

 29 30  0     1  0  0  0  0  0999 V2000
    1.4149    0.5721    0.9889 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -2.3249   -1.1148 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -1.6555    0.3806 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5492    3.0353    0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5548   -2.2960    0.7261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6345    0.9592   -0.3756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049   -0.6774    0.1786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3969    1.4925   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950   -0.9591   -0.8154 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8364   -0.6402   -0.4741 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6720   -0.5400    0.4571 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6947    0.6511    0.3225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7394   -0.1189    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    1.8978   -0.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8144   -1.1390    0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962    1.1226   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4653    0.6207   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795   -0.3602   -1.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910   -0.5689   -1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -1.3297    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548    0.7417    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668    1.8972   -1.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    1.9853   -1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2348   -2.4525   -1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -1.6269    1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3798    1.9203   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    3.8167   -0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8596   -1.3486    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    2.4555   -0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 17  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15047

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
14
9
12
11
6
10
8
13
7
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.42
12 0.28
13 -0.12
14 0.28
15 0.62
16 -0.04
17 0.69
2 -0.68
24 0.4
25 0.4
26 0.15
27 0.4
28 0.37
29 0.37
3 -0.68
4 -0.68
5 -0.57
6 -0.57
7 -0.49
8 -0.54
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
6 7 8 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00003AC700000002

> <PUBCHEM_MMFF94_ENERGY>
41.8322

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.035

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409166640448986329
11031198 65 18060701693033424861
11132069 177 18409441522772314497
11471102 20 18342174436271409668
12507560 14 18119517744158458082
13380535 76 18411697677587788267
13897977 150 18339363066770340933
14250199 8 18341614785169499773
14252887 29 10735582640166795133
14415576 193 18413109467623875493
14648413 74 18410014346918618984
15219456 202 18411141367542809539
15375462 6 18192715759371487662
15775835 57 17676489397811165451
16945 1 18269571458822966514
18175812 5 18408605880854877279
18186145 218 18337389327756067493
200 152 17417523627676781255
20201158 50 18272090439904373975
20645477 70 18342175544584137727
21486144 27 18335416880988997061
21501502 16 18411980303541822755
21524375 3 17909555291892430048
22802520 49 18337684048063707507
23402539 116 18266446625185816423
23419403 2 14867354171084589474
23557571 272 18118418451357411351
23559900 14 18411415090430845370
2748010 2 18267876153610889510
3060560 45 18202569462584101316
4047638 21 18409451362378573433
495365 180 17988910193683985737
5104073 3 18335422383016125241
633830 44 18339355259210789669
69090 78 18412538787198839239
7364860 26 18411699885549079576
74978 22 18335422356929796642
8809292 202 18408328765228079299
93112 12 18409169908876647238
9709674 26 18411986853573151879

> <PUBCHEM_SHAPE_MULTIPOLES>
304.67
6.37
2.44
0.85
3.99
0.42
0.05
1.82
0.46
-1.42
0.09
-0.24
-0.18
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.937

> <PUBCHEM_SHAPE_VOLUME>
169.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$