446834
  -OEChem-04232410113D

 25 25  0     0  0  0  0  0  0999 V2000
    2.2478   -2.0849   -0.4804 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8395    0.1440   -0.0674 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588    2.6194    0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -1.2674    0.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6115    0.9710   -0.1531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2971    0.5122   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6831   -0.8601   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2938   -0.7363   -0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4815    0.2648   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5011    1.6369    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    1.5132    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    0.6410   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6219   -0.3700    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4860   -2.8777    0.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0745   -0.1060    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -1.6316   -0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    2.6126    0.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    1.6471   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -1.3894    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -3.1026    1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1707   -2.3652    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9460   -3.8182    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2245    1.0236    0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793    3.3919    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7047   -1.1468    0.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446834

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 0.08
12 -0.18
13 -0.14
14 0.28
15 0.71
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.53
23 0.45
24 0.45
25 0.5
3 -0.53
4 -0.65
5 -0.57
6 0.03
7 0.08
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 15 anion
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0006D17200000001

> <PUBCHEM_MMFF94_ENERGY>
48.5594

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409163320908985901
10980938 120 18342738550282287445
11471102 20 18412543223472755628
12346645 6 18273215296181272854
13140716 1 18196080260921181352
14251717 144 18412263943224255167
14252887 29 17846226535514206926
14415576 193 18336830891507637653
15375462 189 18131067169062762383
15442244 35 18196938764575066737
15501101 241 18334577936236733237
16945 1 18339912771376820444
17834074 16 18408889572525511259
18186145 218 17821726101159710391
20201158 50 18335706043735523915
20279233 1 18186526527041139995
20559304 39 18341894065391385920
20645477 70 18341611491124821303
20871998 22 18055918688915148254
21501502 16 18267310824108819464
21501925 9 18339353050954034106
221490 88 18408893935969671443
22485316 2 18408885110096552359
2255824 54 18411704304843457094
23402655 69 18343019991252902205
23557571 272 17313095346465919517
23559900 14 18338511937385580579
2748010 2 18053652578444187748
3071541 37 18335426789768608292
33824 294 18410011073874113955
5104073 3 18411421692243648225
581208 293 18340483460492030893
58807428 26 18125414631687990648
5902787 121 18119805816036065306
7364860 26 18341894086934755174
81539 233 18335137656548743148
9709674 26 18335988644500445043
9999458 23 18337111271615561844

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
7.66
2.44
0.66
9.95
0.65
0.01
1.21
0.39
-2.77
0.43
-0.12
0.11
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.944

> <PUBCHEM_SHAPE_VOLUME>
158.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$