6284401
  -OEChem-10261507593D

 25 26  0     0  0  0  0  0  0999 V2000
    2.9930    0.7046    0.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0143   -0.4509   -1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3045    0.5019   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839    0.1359    0.7459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0128   -0.9880   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    0.0122   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.6682   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555    0.2805   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -1.0522    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    1.2317   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2062   -1.4273    0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9084    0.8564   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2207   -0.4731    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984    1.4531   -0.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7235   -0.1960    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9234    0.9040    0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941   -1.2967   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865   -1.8591    0.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8576   -0.9226    0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.6117   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.8306    0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598    2.2738   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4505   -2.4630    0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987    1.5992   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -0.7652    0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6284401

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
19 0.15
2 -0.56
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 0.7
4 0.28
5 0.28
6 -0.29
7 -0.18
8 0.03
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 2 3 4 5 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
005FE47100000001

> <PUBCHEM_MMFF94_ENERGY>
30.0597

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 18343860009066527640
11132069 177 18408039611139603845
12032990 46 18410860962049891789
12346177 29 18337100242081497375
124424 183 18131911550890305641
12932764 1 16877935049070917284
13296908 3 18342458153289562108
13675066 3 18343300374843390450
14123238 8 18201999945214304988
14252887 29 17703795795389666158
15375358 24 18202281389999702686
17804303 29 18408608080268548717
17834072 33 18113907095620478372
17834074 16 18411983541957901894
18186145 218 16056885740704067996
190213 19 18187082858027860917
19422 9 17822017535537891591
1986462 14 18334577927894412991
200 152 17346590881589828061
20279233 1 18131354106858059158
204376 136 16486970726120310662
20645464 45 18130793356444741087
20645477 56 18335985255882031293
20645477 70 17346036663057065134
22485316 2 18410854365112117294
2255824 54 17023191573640785892
22646028 1 17458059369870368368
23048698 100 15410898448591723302
23402539 116 18343576344590055765
23402655 69 12396295954836579602
23559900 14 18412825755406800052
26918003 58 18060135427539298538
42 15 18409729543342208346
449060 50 17917709149590587056
474 4 16300373806399098892
573450 72 18040987423761747465
69090 78 18060696208539776599
77779 3 18410013243038170728
9709674 26 18410862074415409566

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.4
1.24
0.81
3.48
0.16
-0.01
1.13
-1.01
-0.87
-0.01
0.56
-0.01
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.96

> <PUBCHEM_SHAPE_VOLUME>
145.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
