119055
  -OEChem-06042102383D

 30 31  0     1  0  0  0  0  0999 V2000
   -3.0802   -0.0623   -1.7817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350   -1.7370    0.4183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0277   -2.4944   -0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4793    2.1654    0.0309 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6637   -0.3475   -0.3160 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    1.0977    0.1768 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194   -1.2361    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    0.2004    0.3310 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9139    0.5017   -0.4933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4305    0.7020   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9497    2.1301   -0.1402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5007   -0.4343    0.5571 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2760    1.0439    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -0.1588   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2768    0.0608    1.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -1.3946   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -0.0370    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4294    1.4679   -0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356    2.7056   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    2.5650    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5769   -0.5444    0.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9430    3.0578    0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713   -0.6097    2.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6780    1.0692    2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2150    0.0599    2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    2.0160    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    0.6085   -2.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821   -2.0224   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1121    1.1406    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4237   -0.5600    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 16  2  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119055

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 0.33
11 0.43
12 0.28
13 0.2
14 0.19
16 0.77
17 0.55
2 -0.68
22 0.4
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.57
30 0.4
4 -0.87
5 -0.62
6 -0.55
7 -0.66
8 -0.85
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 4 5 10 11 13 14 rings
6 6 7 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
69

> <PUBCHEM_CONFORMER_ID>
0001D10F00000001

> <PUBCHEM_MMFF94_ENERGY>
48.0843

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.184

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410853278522269346
11471102 22 18409176514473058241
11543360 7 15647064775956909748
12032990 46 18410015425034401548
12251169 10 18270975604307650017
12382932 28 18412832365171766027
13140716 1 18267585899794898632
13214271 11 18411698772941488525
13296908 3 18187365415410183171
13583140 156 16952221396603079024
15209294 21 17561089076802140216
15219456 202 18334859385569999951
15309172 13 18273777150860232191
15375358 24 18335132047447912173
16945 1 18411419505393403636
17844478 74 18261116244401659349
19107657 46 18409449180519479735
19433438 48 18131626790163380199
19591789 44 17254289332295276748
200 152 18131059472776780391
20201158 50 18334855000482321707
20279233 1 18260547810080826271
20645477 70 18198613346316525535
21061003 4 18410296938655703569
21501502 16 18123744253986232844
2334 1 17979350094778150828
23402539 116 18260539026898956190
23493267 7 17604136043756756609
23557571 272 17023179405592332773
23559900 14 18189326871662255834
2748010 2 18193832880233334572
3312278 4 18409164376958997349
5104073 3 18267297643592459336
568465 68 18267039395223709819
77492 1 17561082518550492085
81228 2 18045498608349562805
8809292 202 18114185275872073707

> <PUBCHEM_SHAPE_MULTIPOLES>
307.34
6.84
1.97
1.06
2.2
0.08
-0.16
1.04
-1.32
0.3
0.11
-1.37
0.04
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
652.509

> <PUBCHEM_SHAPE_VOLUME>
168.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
