71299575
  -OEChem-05112420123D

 30 30  0     1  0  0  0  0  0999 V2000
   -1.5534   -1.1549   -0.2827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    2.1052   -0.3132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8247    2.4352    0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499   -2.6282   -0.2943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2669   -1.0533    0.1174 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3132    0.4970   -1.1367 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -0.4939    0.5094 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444    1.0837    0.2931 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7096   -0.2805   -0.1140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3068    1.2499   -0.1633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1437    0.0347    0.2441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2568   -1.4118    0.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5690    0.1080   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1900   -0.0837   -0.0615 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762   -0.4075    0.8069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    1.2287    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -0.2896   -1.2008 H   2  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    1.3906   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1983   -0.0568    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.5361    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5721    0.1291   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948    0.9890    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0166   -0.9068    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826    1.9991   -1.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    2.3030    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137   -3.3545    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1695   -0.9869   -0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194   -1.4413    1.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2977   -0.2855    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    0.2701    1.6648 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  8  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 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  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
M  ISO  1  17   3
M  END
> <PUBCHEM_COMPOUND_CID>
71299575

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
15
24
20
29
23
18
9
5
21
28
22
11
27
12
8
13
4
6
25
7
14
30
26
19
2
16
17
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.68
23 0.37
24 0.4
25 0.4
26 0.4
27 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <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 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
043FF1F700000001

> <PUBCHEM_MMFF94_ENERGY>
29.3982

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.96

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18338233760901568184
11206711 2 18410290281414145125
12032990 46 18411704283173623507
13140716 1 18267867374850919059
13380535 21 17983023254020897329
13380535 76 18408604734093789083
13690532 89 18335699455213461218
13862211 1 18411411839172581999
14325111 11 18339642222717672544
14614273 12 18116989992627179893
14993402 34 18408045125814276052
15042514 8 18339077206564053482
16945 1 18412548712356297395
17846911 113 18412821382855883618
18522853 276 18409726270587827792
193761 8 17834958568490691371
20510252 161 18202000993318525840
20645476 183 17677911191142934078
21501502 16 18123469371673571419
2334 1 17907296903139827339
23402539 116 18342444950549733374
23463225 33 18262514780532609394
23552423 10 18048038463045180091
23557571 272 18130793343797475720
23559900 14 18271809064560912388
2748010 2 18051698741685956063
43471831 8 18336825269369203322
53655031 270 18408882914951448331
537710 114 18335424590228381428
7364860 26 18127128804127402648

> <PUBCHEM_SHAPE_MULTIPOLES>
268.5
6.52
2.06
0.76
1.77
0.13
-0.04
-0.85
0.35
-0.76
-0.04
0.41
0.05
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.176

> <PUBCHEM_SHAPE_VOLUME>
155.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$