54683810
  -OEChem-04262409283D

 40 43  0     0  0  0  0  0  0999 V2000
   -0.7797    1.5878    0.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895   -2.8695   -0.1156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7208   -2.0084    1.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4620    1.0573   -0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -1.1268   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905   -0.8007   -0.8703 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545    0.2760   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528   -2.0319   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8259   -1.5031    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1616   -0.1406   -0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726    0.7791   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    1.1586    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -1.6623   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235   -0.7055    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    0.6218    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894    2.1625   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8149    2.5427    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1147    3.0400    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -1.2480    0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5735   -1.1925   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5087   -0.2297   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4421   -0.3690    0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0054    0.9149    0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3758    1.7473   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914   -2.1876   -1.2878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -3.0080    0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859   -1.4203    1.5136 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6540   -2.1997    0.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4540   -0.2390   -1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0125    0.2808    0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1988    2.5617   -0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0006    3.2612    0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2869    4.1123    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -0.1684   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    1.1529    0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -2.1993   -0.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7886   -1.2242   -2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6872   -1.2806    1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    1.1983    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4595    2.7996   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 35  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  2  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54683810

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 0.14
11 -0.14
12 0.03
13 0.62
14 0.03
15 0.05
16 -0.15
17 -0.15
18 -0.15
19 0.62
2 -0.57
20 0.48
21 -0.04
22 -0.15
23 -0.15
24 -0.01
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.37
35 0.45
38 0.15
39 0.15
4 -0.28
40 0.15
5 -0.48
6 -0.73
7 0.12
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
5 4 21 22 23 24 rings
6 5 7 12 13 14 15 rings
6 5 7 8 9 10 11 rings
6 7 11 12 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
7

> <PUBCHEM_CONFORMER_ID>
034268A200000005

> <PUBCHEM_MMFF94_ENERGY>
49.8707

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.745

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17978511927985615006
10595046 47 18198899395871184639
10906281 52 18339939146665645934
10967382 1 18267022954838018800
11405975 8 18261671570751343698
11578080 2 13841991082092278556
11595378 159 16370993084297764773
12107183 9 18126286342339579883
12236239 1 17846779615506239735
12403259 415 17967526861756377885
12788726 201 17775298135502218977
13140716 1 18335701697308105522
13402501 40 18261111851019374245
13785724 45 17981329984677105542
14464042 87 17988929933395895913
14790565 3 18412266142395223245
15081414 286 18269840821923441318
15183329 4 18341892991565218101
15196674 1 18411135865948179151
15475509 8 18057906653256270974
1601671 61 18413105039554648334
16945 1 18267588090913917594
17844677 252 18411144657983812243
18785283 64 18261114109787056724
19784866 9 18412824685701526075
20511986 3 17988911284547325162
20612939 158 18410851075304208461
20739085 24 18260833699888681349
20832881 197 18262518087620601714
21033648 144 18262508312084859405
21033648 29 17241030068557341261
21033650 10 14979694169313539851
21267235 1 18339366258521898574
21279426 13 18337108938994457501
21421861 104 18115015299919332770
21452121 103 18340759442664532288
21709351 56 18341886398927763967
23559900 14 18412822517175480312
24771293 8 18129082572619442176
2838139 119 18339073788766786957
335352 9 18410856573273895062
338550 245 18335988579601396485
350125 39 18410292502160286612
3680242 22 18262511499209387178
38695281 34 18201719552712479895
4073 2 18041284377874731955
474 4 18410572907547306587
5104073 3 18335416919485480147
543358 83 18412826893367398620
602551 16 16081663269806729187
633830 44 18410567426826451079
6443956 14 18411420583878490532
8272917 22 18342461439098039774
9995097 60 18408891762673885507
9996256 80 18340487867835631183

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
12.87
2.93
0.8
13.64
0.64
0.01
3.06
-0.64
-2.51
-0.06
0.62
-0.11
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1019.761

> <PUBCHEM_SHAPE_VOLUME>
245.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$