7126250
  -OEChem-05102414023D

 29 30  0     1  0  0  0  0  0999 V2000
    1.3338   -0.6792   -0.5246 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    1.7188   -0.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.7767    2.0472 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5202   -2.4156   -0.8111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    1.9883   -1.3154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424    0.1455   -0.2230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0811   -1.0283    0.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.5157   -0.5355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002   -1.0887    0.3185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5832    0.9239    0.7112 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1139    1.2772    0.8105 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5196   -0.5424    0.2836 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5362    0.5060   -0.3706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7196   -1.0467   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9000    0.9337   -0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -1.3943    0.5947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470   -0.5906    0.0867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    1.0488    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9005    2.3483    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -1.1844    1.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.0872   -1.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469   -0.9441    0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.5210   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7695    1.5473   -1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393   -0.1901    1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -2.9044    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -2.3289    1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -1.9628    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5254   -0.5927   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  1  0  0  0  0
  8 17  2  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7126250

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.58
14 0.28
15 0.84
16 0.39
17 0.5
2 -0.68
24 0.4
25 0.4
26 0.4
27 0.06
28 0.4
29 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.3
7 -0.51
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 1 10 11 12 13 rings
6 6 7 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
006CBCEA00000001

> <PUBCHEM_MMFF94_ENERGY>
48.7479

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335975424058260564
10922523 26 18410285900436349964
11543360 7 17822307751316544334
11578080 2 15265055854644491513
12032990 46 18410576162742185295
12186901 62 17749388109976200111
12932764 1 17560509707246865549
13296908 3 18409445886226699278
14252887 29 18188779477821534763
15219456 202 18411695499949568556
15375462 6 18335139834139334372
15653759 3 18408601444132463821
16752209 62 17386270044322890007
16945 1 18118395151391932672
17804303 29 18335704897100659583
17834074 16 18410292510185627846
17844478 74 18409445903733849845
18186145 218 18335134237570159053
19049666 15 18268699533132835832
19784866 140 17631473253488414524
200 152 17703780410705886271
20201158 50 18342176631142389046
20281475 54 18272370905711359279
20510252 161 18334007303146183177
20645477 70 18342455945581874911
20671657 53 18269282274828307102
20871999 31 18041284261862784804
22094290 60 18040438754527040975
22802520 49 18338229371513693484
23402539 116 17896865733052592597
23557571 272 18040992960022454556
23559900 14 18335133164287050222
2748010 2 18336813230538546620
31174 14 18201431540689575089
3286 77 17917988404142811835
474 4 15911049924331358184
6049 1 18409161082766710196
7364860 26 18189904308050009804
77492 1 15482383239884141733
9709674 26 18334577979154945795

> <PUBCHEM_SHAPE_MULTIPOLES>
300.58
7.06
1.87
1.11
2.32
0.22
0.3
2.78
-0.64
-0.96
-0.36
-0.14
-0.31
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.261

> <PUBCHEM_SHAPE_VOLUME>
167.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$