57110421
  -OEChem-04242417583D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.5859    0.0608   -1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.7072    2.6213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8599    0.6361    2.1314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8008   -2.2980   -1.1338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.5511   -1.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -1.8821   -0.5958 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697    2.4227    0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679   -0.2957    0.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2189    0.2667   -0.2371 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    1.6550    0.2058 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1116   -0.8295    1.4096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1664   -1.1940    0.2603 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8746    0.4636    1.1157 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5416    0.3822   -0.2635 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9121   -1.1851   -1.0773 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1901    1.7044   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194   -0.7191   -0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -0.0318   -0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8313   -1.6431    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208   -2.2028    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.3223    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3244   -0.3880   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1976   -1.2998   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    1.9982    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    2.5008   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.6830    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1000   -1.5462    2.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.1013    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228   -2.5201   -2.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    2.4037   -2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.6012   -1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -1.0788   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    0.1656    0.1549 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>
57110421

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
03676F9500000001

> <PUBCHEM_MMFF94_ENERGY>
38.2065

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.952

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 14851894616595895619
11543360 7 18270946986882560717
11725454 13 17678161716695670629
12173636 292 17632307782291403587
122479 349 17895193281330167788
13024252 1 16950567722366531875
13583140 156 18259992552097607210
13764800 53 17313109626572853541
15295992 7 17822287929704843424
16945 1 18123194502362018659
18186145 218 18130514028561470214
18219364 16 18410302410280287552
20449540 30 18129379474142493341
20645476 183 17488757687226073047
20653085 51 18410289185991554663
20671657 53 14333109893420257837
20871999 31 15123503679765433161
21524375 3 17897154732922821397
23382010 3 17845069858035037023
27216 239 17970067966246001056
2748010 2 13625762006069044151
4028521 119 18408599253820923708
427121 178 16445608022444698297
74978 22 18130796646326724174
81228 2 16444207471736632307
90316 7 13551192177974105167

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
6.99
2.02
1.79
5.9
0.42
0.83
4.26
-1.74
0.34
-0.48
-1.83
-0.22
0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.123

> <PUBCHEM_SHAPE_VOLUME>
182.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$