16966
  -OEChem-10101915143D

 28 29  0     0  0  0  0  0  0999 V2000
    5.0151    0.2754    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4671    0.0814   -0.5900 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0654    0.0174    0.5096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    0.1303   -0.3791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705    0.2277    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530   -1.0517   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    1.3607   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -1.0029   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319    1.4095   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4473   -0.0310    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -1.2615    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1855    1.1510    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -1.3101   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638    1.1023    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2037   -0.1282   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087   -0.9704    0.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617   -2.0142   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    2.2860   -0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -1.9582   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4245    2.3711    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -2.1880    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.1147    0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9639   -2.2681   -0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    2.0225   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2767   -0.1659   -0.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -1.5058   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3730   -1.5833    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7666   -0.7446    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16966

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.28
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.18
4 0.18
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 10 11 12 13 14 15 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000424600000001

> <PUBCHEM_MMFF94_ENERGY>
52.2532

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18412547617245327089
12107183 9 17689998933893725825
12236239 1 18060418023402175038
12507557 5 18130787871386772241
13167823 11 18409728486659194067
13675066 3 17988921180584543660
15196674 1 18410575119102172424
15788980 27 18408325496820932667
17834072 33 18410294743800529076
18186145 218 17095519638775099497
19050596 39 18413112783654950537
19489759 90 18343862204200757321
200 152 18202281416175545249
20279233 1 18408895031138722659
20645477 56 18334576798919803565
20645477 70 18271247118828505070
21267235 1 18411145748541534515
21709351 56 18408879650649755253
23402539 116 18412538812984356957
23402655 69 18413110562835098797
23559900 14 18412822482219701547
26918003 58 18413951689246119731
2916195 48 8358244918339320662
351380 180 18410291423658894945
3545911 37 18412265025914592897
42 15 18408887338662242101
4214541 1 18410293601592494213
42788 4 18410855464438959848
4463277 17 18409450289496702972
5104073 3 18411141376243690105
542803 24 17168147840339612413
559249 180 18335978688523445403
67856867 119 18338516468471031020
69090 78 18410292527871873167
7495541 125 17203042014594864203
77779 3 18410858776212205437
9709674 26 18411991273284422999
9971528 1 17822009843615857948
9981440 41 17179690771228368841

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
12.57
1.45
0.67
1.48
0.07
-0.01
-1.72
0.97
-0.17
-0.01
0
-0.01
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
670.391

> <PUBCHEM_SHAPE_VOLUME>
173.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$