69550
  -OEChem-05112415553D

 27 28  0     0  0  0  0  0  0999 V2000
   -0.5260   -2.1576   -0.5093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054   -0.6066    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5092   -0.8591    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880   -0.0043    1.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3167    0.7272   -0.5366 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102    0.9652    0.1481 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -1.4049   -0.0473 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1281    2.3869   -0.1788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032    0.1383   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7623    1.1756   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.2400   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6151   -0.3587    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    0.0744   -0.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    2.0813   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934    2.1030    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515   -2.7752   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -0.2454    0.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3863   -0.8342   -1.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1710    0.7591   -1.4252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9330    2.7910   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9805    2.7435   -0.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211    1.7825    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6346    2.6661    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716   -3.5170   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -2.9571    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -2.8811   -0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -1.0822    0.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69550

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.29
11 0.71
12 0.69
13 0.32
14 0.04
15 0.3
16 0.3
17 0.66
2 -0.57
20 0.15
27 0.5
3 -0.65
4 -0.57
5 0.05
6 -0.42
7 -0.42
8 -0.57
9 -0.24

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 17 anion
3 5 8 14 cation
5 5 8 9 10 14 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010FAE00000001

> <PUBCHEM_MMFF94_ENERGY>
25.122

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410014376972911857
10493431 412 18052536870110181728
10967382 1 18338792420346009284
10980938 120 18409731806494496224
11132069 177 18270950328024309562
11471102 22 18409456860000003019
11578080 2 17127849627471505473
12032990 46 18409731716553553150
12382932 28 18339641260265157699
13140716 1 18267294512339805818
14251717 144 18411697716574790415
14790565 3 17758969498798128844
15219456 202 18333443236316434341
15309172 13 18339924938655224985
16945 1 18411972547168314590
17844478 74 18260831470858306501
19591789 44 17686914121168410716
20645477 70 18337095818159518607
20871998 22 18339368452727765655
21501502 16 18192999214059161360
2334 1 18050558844654808006
23463225 33 18409164424192997244
23559900 14 18046334237365565734
2748010 2 17980749442689639862
33824 294 18336825385575607987
58807428 26 18195222624903651976
77492 1 17632855335082435301
8809292 202 17829894235076114039

> <PUBCHEM_SHAPE_MULTIPOLES>
306.45
5.83
2.63
0.83
2.99
0.21
0.15
1.1
1.41
-1.75
-0.2
0.52
-0.01
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.958

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$