5463779
  -OEChem-10101915583D

 34 34  0     0  0  0  0  0  0999 V2000
    3.2982    1.5880    0.4384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1053   -0.6405    1.2385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7333   -0.4860   -0.9969 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650   -1.1638    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154   -0.0425   -0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9916   -2.5246   -0.2697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2995   -1.1917    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181   -1.0072   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3198   -0.3992   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6443    0.6064   -0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077    1.2544    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621    0.2604   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    1.9360   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0435    2.2599    0.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9082   -0.0354    0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3231   -0.4142    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -3.3295   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282   -2.7813    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -2.5901   -1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   -1.2272    2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9251   -2.0844    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9448   -0.3351    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4897   -1.8735   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254   -0.9232   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4359   -0.1235   -0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320   -1.4064   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    1.0785   -1.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880   -0.6022   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247    2.7283   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3113    3.2999    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -0.8651    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    0.8490    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3585    2.5514    0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0241   -0.8729    0.9852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 33  1  0  0  0  0
  2 16  1  0  0  0  0
  2 34  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5463779

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
25
14
17
26
22
19
13
24
3
10
5
8
27
4
6
9
12
18
21
15
16
7
23
11
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.14
11 0.08
12 0.14
13 -0.15
14 -0.15
15 0.06
16 0.66
2 -0.65
26 0.15
29 0.15
3 -0.57
30 0.15
33 0.45
34 0.5
4 0.14
5 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 16 anion
4 4 6 7 8 hydrophobe
6 5 9 10 11 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00535EE300000001

> <PUBCHEM_MMFF94_ENERGY>
50.1687

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18341048609363297285
11471102 20 18411133666656060781
11543360 7 15936418831369770119
11796584 16 16878495731403159947
12032990 46 18410857616243994580
12251169 10 18131067130170725511
12346645 6 18341893034514936388
12553582 1 18412259506412528759
12616999 72 17968105252038074444
12644460 14 18411420652286886808
12824470 246 17242720984202091362
13140716 1 18268700770521500914
13296908 3 18261103059136871357
13464513 79 18343585135945161238
14251717 144 18412539929348871095
14252887 29 18201436943958919302
15375462 189 18409164385512190574
15422964 175 18195521502534379758
15501101 241 18408322202670960501
15848700 24 18411978035746219742
16945 1 18270104709520452916
18222031 100 18273208673373571919
20281475 54 18264211296656048676
20559304 39 18202003226585351352
20645477 70 18337379505202759151
20871998 22 18270401568732563654
21501925 9 18411972542488361784
2255824 54 18339082699842360916
23559900 14 17458060452249762034
23598291 2 17988916816707861087
2748010 2 18267565941340882620
33824 294 18337388339554730914
42630746 31 18342453789935261156
4990 188 12829493610183738339
5104073 3 18410570643804558961
7364860 26 18271806865031520908
81539 233 18188771794083279292
83771 10 18409452448968363149
94968 8 18334862697084912622

> <PUBCHEM_SHAPE_MULTIPOLES>
311.66
8.43
2.15
1.01
10.86
0.43
-0.14
-3.84
-1.04
-1.9
-0.04
-0.01
-0.27
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
642.59

> <PUBCHEM_SHAPE_VOLUME>
180

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$