121051
  -OEChem-04192400533D

 26 26  0     0  0  0  0  0  0999 V2000
    4.1141   -1.2736   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933    0.0323    0.6840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584    0.0299   -0.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    1.5779    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    1.4237   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5910    0.8243    0.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.4971    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6610    1.4409   -0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -1.2020    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    0.7361   -0.4994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9590   -0.5855   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1379   -0.5329   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305   -1.9740   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    1.2430    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4521    2.6428    0.7415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    1.7638   -1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    2.0201   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186   -0.9896    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    2.4694   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037   -0.5350   -1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9652   -2.2306    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    1.2216   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0971   -2.4278    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -2.0326   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -2.5282   -0.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -2.1710    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 26  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121051

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
12
8
5
13
2
15
11
7
10
4
9
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.08
12 0.57
13 0.06
18 0.15
19 0.15
2 -0.57
20 0.37
21 0.15
22 0.15
26 0.45
3 -0.73
4 0.14
5 0.3
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 3 donor
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001D8DB00000001

> <PUBCHEM_MMFF94_ENERGY>
22.5778

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18410288112202134460
11806522 49 18409445904050159568
12162725 195 9151181947782196765
12897270 3 17895187805405146653
13705890 14 18334010588679749844
14128692 85 18410290294172309696
15375462 189 18409450297522193875
18186145 218 17385721417589424755
19422 9 18342462590254471045
20281407 28 18412823612070569193
20281475 54 18341332283700665677
20645477 70 18338789113400734615
21634736 98 18337110184730346854
21713013 43 17967806189339423087
221490 88 18262244429420890682
22485316 2 18343017830715378133
23402539 116 16443342023426531988
23402655 69 18187082823599817340
2871803 45 18187354485093338031
449060 23 18412545396678585295
83771 10 18409731772509375721
8809292 202 18260553341693112435
94968 8 18265890453060312967

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
6.7
1.84
0.86
1.79
0.1
0.04
3.17
-0.8
0.27
-0.11
0.11
-0.02
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.026

> <PUBCHEM_SHAPE_VOLUME>
145.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$