5280535
  -OEChem-05042412163D

 21 21  0     0  0  0  0  0  0999 V2000
    4.0562    0.5255   -0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611    0.6947    0.4752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040   -0.3707    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4235    0.9576   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462   -1.3980    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -0.6851    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.2587   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.0968    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7276    0.2315    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    0.1284   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8606   -0.2457   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2731    1.7906   -0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6382   -2.4395    0.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -1.6721    0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2978   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0374   -1.9012    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2004    1.1110   -0.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2737   -0.2076   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0328   -1.2484    0.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1647    1.4907   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207    0.6195    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280535

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.29
11 0.42
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.68
20 0.45
21 0.4
3 0.03
4 -0.15
5 -0.15
6 -0.18
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 2 donor
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0050931700000001

> <PUBCHEM_MMFF94_ENERGY>
24.5811

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407759235410802862
11062470 55 17775847921338010209
11401426 45 18271801350351171336
11471102 20 18409443670176503431
12932764 1 17274808152267947911
13380535 76 18335982046887378875
14144814 61 18412544288946158019
14325111 11 18410572916110880319
14911166 2 18411708703322426564
14993402 34 17847061099030472822
15775835 57 18341612641843480703
17844478 74 17749106660774671901
18186145 218 18335983086638365911
20201158 50 18334012791518002699
20279233 1 17313104146864464459
20645477 70 18337382735023869103
20871998 22 18053943944562360502
23402539 116 17060333024497204213
23402655 69 18340760469177566221
449060 62 18410575089364215114
528886 8 18410849992893419378
53812653 166 18410569626086680560

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
6.97
1.26
0.64
5.53
0.09
-0.01
-1.29
0.19
-0.59
0.03
0.14
0
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.254

> <PUBCHEM_SHAPE_VOLUME>
124.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$