3015317
  -OEChem-04242407453D

 29 29  0     1  0  0  0  0  0999 V2000
   -2.5263    1.0337    1.5085 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360   -2.3531    0.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -2.1815   -0.4184 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6451   -3.3851   -0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2955    3.6311   -0.0694 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2022    2.6144   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -2.2769   -0.1545 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9756    2.5840   -0.1942 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1111   -0.0117    0.7313 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0115   -0.0348   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    0.0309    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5052   -0.0727   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841   -1.1467    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0250    1.2667    0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465   -1.0877   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376    1.3258   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3577   -0.0849   -1.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733    0.1485   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3214   -0.9011    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147    0.8633   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7537   -0.8968   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742    0.7995    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7267   -0.9653    0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    2.1701    0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4199   -0.1138   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355   -0.9625   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805    0.8117   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    0.1978   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769   -3.0364   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 24  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  CHG  4   3  -1   5  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
3015317

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
10
16
14
19
2
11
8
17
4
12
18
7
15
9
6
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.34
11 -0.14
13 0.08
14 -0.15
15 0.13
16 0.13
18 -0.15
2 -0.53
24 0.15
28 0.15
29 0.45
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 17 hydrophobe
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 11 13 14 15 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
002E029500000001

> <PUBCHEM_MMFF94_ENERGY>
50.8154

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.834

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18130791153016210590
10756046 5 18270114755185760119
10967382 1 18410582798841164976
11471102 20 18409445882126917327
11680986 33 18337680809658626322
12553582 1 18121795932029748306
12730499 353 18263649622893457219
13009979 54 17702393853323309499
13380535 76 18265051516866042976
14178000 15 18340199679060048401
14250199 8 18411139117486419943
14251717 144 18411134731902837103
15502722 9 18410571825294623823
15842332 3 17917445194038613337
167882 2 18335701689066018628
16945 1 18338529594001253400
17134986 127 18120093037763505100
17539 30 17618218404064696902
193761 8 18194694880438972434
20473742 2 18334569140217499119
20612939 158 18410853244753394205
20645477 70 18335696161585494331
20671657 53 18268707200018841263
21029758 11 18337112242072331502
21499 59 18193555786366066789
21524375 3 17972596864269465672
21634736 98 18343016696891907295
21639500 275 18409727391653354821
221490 88 18336551598796436315
2255824 54 18412830170227323247
23114952 82 18261385646557630261
2334 1 17906463469210282568
23402539 116 18124875647220018398
23419403 2 17316444420044653446
23559900 14 18411975875515092835
23598291 2 18059025977389010249
25 1 18336825419798267749
25147074 1 17988936531114463545
257057 1 17977944588237084706
266924 1 18059864952375078097
2748010 2 18048899668602123330
3060560 45 18338234989426024892
3071541 12 18410867563578324976
3071541 37 18336269036775872164
352729 6 17979648049639581720
5281201 14 18335129861810855301
6025842 7 18339353163118978319
6992083 37 17624993642102189345
7364860 26 18411140246767393736
7471813 234 18130212771176552973
7615 1 17988932128583094057
77492 1 17846788386393687993
7832392 63 18051131385323319161
81228 2 17542511535434954032
81539 233 18261671592220664845
8272917 22 18411702088919972229
84936 182 18201155554887232665

> <PUBCHEM_SHAPE_MULTIPOLES>
323.85
6.97
3.46
0.9
10.27
0.4
-0.05
0.07
2.7
-5.01
0.23
0.87
0.09
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
675.372

> <PUBCHEM_SHAPE_VOLUME>
185.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$