44257
  -OEChem-05042403433D

 32 33  0     1  0  0  0  0  0999 V2000
   -2.5286   -0.9544    1.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0384    0.7211   -1.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -2.5680   -0.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -0.8332   -0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    1.8230    0.1871 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6259    1.3108    0.1298 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358   -0.8930   -0.1225 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8952    0.9374    0.1058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4017    0.0849   -0.3765 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6906   -0.5765    0.0915 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1276    1.3914    0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9127    0.3351   -0.0732 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0176   -0.3778   -0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052    0.9326    0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2045   -0.3477    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.3753   -0.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.3896    0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    0.3180   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8484   -1.4958   -0.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984    2.1893    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793    1.2600    1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -1.8190   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8040    1.2409    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4885    2.7958    0.3442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3927   -1.2442   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0609    0.3180    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -0.6323    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -1.5425    1.5087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163    2.2987    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8013    1.3203   -1.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7256    0.3582    0.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305    1.9355    0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 28  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  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 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44257

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.28
11 0.37
12 0.28
13 0.11
14 0.2
16 0.77
17 0.55
2 -0.68
22 0.4
24 0.4
28 0.4
29 0.4
3 -0.57
30 0.4
31 0.4
32 0.4
4 -0.87
5 -0.87
6 -0.55
7 -0.66
8 -0.85
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
1 8 donor
6 4 5 9 11 13 14 rings
6 6 7 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000ACE100000004

> <PUBCHEM_MMFF94_ENERGY>
52.0719

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.245

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341326786211131114
11401426 45 18343297097751902953
11471102 20 18412542111276419652
12236239 1 17274825753249674723
13140716 1 18125717035454817328
14251717 144 18342738511553858750
14252887 29 17917441912082205702
14576447 43 17987781034350542527
14993402 34 17632854243839060293
15196674 1 18340488863497624737
15219456 202 18334293150156455943
15375358 24 18333730217050678859
16945 1 18342461456393725760
18186145 218 17895755085133728909
200 152 18060135431792093617
20201158 50 18408044000406419307
20279233 1 18187089459529939923
20645477 70 18341895147528401238
21267235 1 18341622477487659838
21501502 16 18126851495189341176
23402539 116 16660352697487521965
23402655 69 18343295938448408437
23557571 272 17386002853769304293
23559900 14 18260825939315151034
26918003 58 18259985989318591234
2748010 2 18197215845952850684
2871803 45 18410857620908200934
296302 2 18259984885538363117
33824 294 18410575072058226202
34934 24 18412820296071038535
4072396 5 18337092511266776746
449060 62 18272653445866112066
5104073 3 18340207375667538209
537710 114 18413393150345748892
57005193 9 18412818092768574934
7364860 26 18200596891569349398
81539 233 18335139795737946638
8272917 22 18200882772918703263
9709674 26 18336833004678889875

> <PUBCHEM_SHAPE_MULTIPOLES>
307.34
8.91
1.71
0.82
3.52
0.43
0
-0.35
-0.11
-1.2
0
0.74
0.02
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
644.585

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$