216274
  -OEChem-05112410333D

 29 29  0     0  0  0  0  0  0999 V2000
    1.3673    2.0787   -0.5768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    2.6978    0.5162 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5151    3.5187    0.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -3.4051   -0.1483 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2782   -2.0287    0.3928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    2.5526    0.1807 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0909   -2.2485    0.0542 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.3548   -0.7253    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3949   -0.5249   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636   -0.2725   -0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3239    0.4599    1.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9924   -2.0110    0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5162    1.0227   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -1.3589   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    1.2367   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2113   -1.1450   -0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738    0.1528    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3718   -0.8324   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221   -1.4290   -1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782    0.2455   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604    0.5769    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.3925    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    0.3102    1.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7691   -2.2436    1.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496   -1.9278    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -2.8646    0.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4932   -2.3615   -0.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7085    0.3164    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1693    1.8439   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 29  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
216274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.14
13 0.08
14 -0.15
15 0.13
16 0.13
17 -0.15
2 -0.52
27 0.15
28 0.15
29 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 0.91
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
3 8 11 12 hydrophobe
6 10 13 14 15 16 17 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>
6

> <PUBCHEM_CONFORMER_ID>
00034CD200000002

> <PUBCHEM_MMFF94_ENERGY>
56.1307

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17473550152949810703
12251169 10 18120650237187837368
12553582 1 18266187312193523319
13140716 1 18339368560154552731
13380535 76 17981601572321530951
13538477 17 18261119513256575446
14022347 108 18121534411655841095
14178342 30 18335408029472889250
14787075 74 17682952551130502522
15502708 68 17330832422699159512
16945 1 18339089202354073886
17804303 29 18051412860479429694
193761 8 18339370767583652661
19591789 44 17618233805728009263
20344682 10 18122608716542075882
20388701 513 18341894112440951290
20510252 161 18271807861083774968
20645477 70 17261882559992629327
20871998 184 18272651238126562150
21524375 3 17767958736351204229
21650355 55 18337939177922118618
21731228 192 17907855098406099298
22112679 90 18197238016199628931
23184049 29 18410292536192457734
2334 1 18123195859566065191
23388829 49 18194395813201864150
23402539 116 18270384002548295461
23419403 2 17686299416563771372
23559900 14 17911811168126471846
23598294 1 18336551512559129666
257057 1 18266451199373641119
2748010 2 18270122434344178949
305870 269 17401765220626459248
3071541 236 18263921042776741005
3091708 16 9061785050905220257
33824 294 16607731488264387171
34934 24 18124878116498847847
352729 6 18194691371276196077
43471831 8 17544198181707858993
58807428 26 17689430482097890490
6338986 31 18266173009962710775
7097593 13 17900526897053373994
7364860 26 17547011187660383503
81228 2 18340778069589496007
90316 7 18410578392004272411

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
4.76
3.74
0.88
2.77
0.05
0
0.86
-1.39
-3.51
-0.29
0.57
-0.01
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
649.798

> <PUBCHEM_SHAPE_VOLUME>
176.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$