4878080
  -OEChem-04232407453D

 39 40  0     0  0  0  0  0  0999 V2000
    1.5115   -1.1476    0.0872 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209   -1.2869    0.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -0.9952    1.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -0.7453   -0.6598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.8115   -0.1565 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.8250    0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966    1.1827    0.2024 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7823   -0.0184    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5419    1.2993    0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1156   -0.6205    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0866   -0.1101    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -0.2903   -0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6171    2.3360    0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -1.0557    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    1.0082   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7583   -0.5344    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166   -1.3425   -0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.2881   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8715    1.5295   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606    0.7582   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1136   -0.6922    0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -1.8254   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    2.8340    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6205    1.9070    0.7824 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    2.8849    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.0519   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3189   -2.0646    0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7805    1.6289   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2204   -2.2071   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4942   -1.6663    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9386   -0.5993   -1.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4395    0.2132   -1.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -1.1560   -2.6215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1419    0.4109   -2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    2.5306   -1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361    1.2236   -0.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3705   -0.4711   -0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2062    0.1874    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8391   -1.4297    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 20  2  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4878080

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
44
37
8
45
5
15
32
25
38
42
21
35
13
6
29
27
41
28
4
31
22
17
43
33
23
9
1
18
19
40
36
3
39
30
34
20
26
7
16
14
11
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.24
10 0.62
11 0.64
12 0.1
13 0.14
14 -0.15
15 -0.15
16 0.08
17 0.3
18 0.3
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.4
23 0.4
27 0.15
28 0.15
3 -0.57
35 0.15
36 0.15
4 -0.66
5 -0.55
6 -0.46
7 -0.49
8 0.12
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
3 5 7 11 cation
6 1 6 7 8 9 11 rings
6 12 14 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
4

> <PUBCHEM_CONFORMER_ID>
004A6F0000000002

> <PUBCHEM_MMFF94_ENERGY>
82.9386

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17675925404539452761
10595046 47 17458065937091642052
10912923 1 17022901211891416945
11128504 68 16153430549413742124
11524674 6 17561083623027806471
117890 112 10519990361442896843
12166972 35 18408889555187724265
12236239 1 16225765199360772151
12403259 415 18334568049617728045
12507560 40 18408878564498016357
12596602 18 15554438630894354623
12616971 3 17775277292231087821
13081056 2 18410570712750569841
13288520 33 18334577937006645423
13533116 47 15626230087367967918
13675066 3 17774993600845517344
13685833 64 18272373066148363854
1420 363 18334013908879386667
14341114 176 18409450327824438977
14350574 20 18410013234237129172
14528608 73 12973603348104370347
14617045 38 18261116266214411467
15196674 1 18409724080270778665
15788980 27 17346594171081245461
17834072 33 17022905657251140183
17844677 252 18411422812703175633
19433438 28 18334288773685209401
20645477 70 18201440298428370492
21150785 3 17167869676962210486
21267235 1 18411423903729909091
21682296 61 18202008676988806895
221357 26 18411136935247615597
2297311 6 18333454231633003325
23522609 53 18043560272666470469
23559900 14 18410848893144720145
239999 70 18342457054463626066
3004659 81 18041279864597430338
3411729 13 18268140045820380464
345986 75 15697160600441588358
3545911 37 18334856104737147319
4214541 1 18335978697424486297
465052 167 18343304751948192102
5104073 3 18410004438566594673
542803 24 16153426134313936263
59755656 215 18335137575371996119
67856867 119 11815312932308943186
7495541 125 18187080654947118768
8863177 126 18262524822087344947
90127 26 18261395567700144209
9971528 1 17489581256406776624

> <PUBCHEM_SHAPE_MULTIPOLES>
404.36
15.91
1.78
1.08
9.91
0.86
0.23
-5.37
0.55
-0.9
-0.22
-1.32
-0.05
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.779

> <PUBCHEM_SHAPE_VOLUME>
234.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$