29327
  -OEChem-05142409243D

 33 33  0     1  0  0  0  0  0999 V2000
    2.1513   -1.2754    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    2.4014    0.7864 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    2.2699   -0.1709 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6777   -1.1423   -1.6898 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -1.6487   -0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.1403    1.6793 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    0.6576   -1.4029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565    0.1558   -0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5745   -0.2669    0.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7795    0.5635   -1.0614 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.3201    0.0130 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1281    0.0479    0.3570 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3910    1.1471    0.3522 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9488   -0.1539   -0.2368 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7898   -1.1839   -0.2684 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3736   -0.4314    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -0.4651    0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7422   -0.8554    0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823    1.6110   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1528   -0.0715    1.4490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    1.1523    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.1043   -1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -2.0968    0.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212   -0.5409    1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0608    0.3633   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526    0.6294   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.1786    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    3.0689    0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -0.2208   -1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900   -2.3448   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -1.4381    1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472   -1.5171    0.0938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4194   -0.0553    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29327

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
24
21
20
16
11
19
15
9
25
2
23
27
3
4
22
5
18
8
26
7
6
14
17
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
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 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0000728F00000001

> <PUBCHEM_MMFF94_ENERGY>
39.1015

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18202289112625155386
11471102 20 18411417323908635308
11796584 16 17313101913244484154
12236239 1 17060617798319820183
12403259 415 18040154033072077469
124424 183 18334295357458513643
12500047 106 17603866710689541307
13134695 92 18272652380509066288
13760787 5 18131071554013401017
13862211 1 18272646801858173742
14251717 144 18202562886456459591
14573314 32 17749106686075028998
14993402 34 17917712422165489798
15048467 5 17022906748668634294
15219456 202 18260827137515873037
16945 1 18343033176934161570
17862501 102 16558747893101085966
18175812 5 18260551159875696846
18186145 218 18187082841296449785
18222031 100 18131063797592777278
19026448 4 17967816088848286161
192875 21 17847061090540901633
200 152 17917989464946973425
20645477 70 18412832403800071754
21065201 7 17385439959977258499
21639500 275 18130220592317306433
22892500 29 18334005099299965668
23402539 116 18059574650950053283
23402655 69 18413385441174734909
23557571 272 17676492739860172327
23559900 14 18040714758216569834
32948 21 17748822977847063348
465052 167 18341905090715379286
633830 44 17894901970983649231
77492 1 16988851591932261353

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
9.21
1.8
1.11
5.26
0.81
0.16
-1.7
0.97
-1.54
-0.12
1.03
-0.16
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.757

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$