49795651
  -OEChem-04262400513D

 40 43  0     0  0  0  0  0  0999 V2000
    5.3197    1.3785   -1.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.7869    1.2092 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7113   -0.9000    2.1819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    0.3443    0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    1.2468   -0.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6421    0.9563   -0.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    0.8848    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9682    0.8527   -1.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6597    0.7570   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915    0.7382   -1.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4797   -0.5244    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2503   -1.0393    0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.3778    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -0.8268   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    0.1307    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2457   -2.2251   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5732    0.1479   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -2.0217   -0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999    1.0863    1.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -2.7095   -0.9098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881   -0.9367   -0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6498   -0.3789   -0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669    2.6298   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066    1.9415    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    0.3856    1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    0.3365   -1.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6938    1.9065   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5478    1.2594    0.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9191   -0.2931   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4384   -0.3106   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9980    1.2290   -2.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1685   -2.7868   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -2.4163   -1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8065    1.9887    1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1018   -3.6333   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -1.9844   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5750   -0.8900   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8937    2.8766    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284    3.2618   -0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0195    2.7842   -0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 23  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 32  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795651

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
12
20
11
13
8
7
15
14
17
18
2
16
6
5
10
9
3
1
19
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.28
11 0.54
12 0.09
13 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.01
2 -0.28
20 -0.15
21 -0.15
22 0.14
23 0.26
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.66
5 0.31
6 -0.71
7 0.3
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 acceptor
5 2 13 14 15 19 rings
5 5 6 17 21 22 rings
6 1 4 7 8 9 10 rings
6 12 13 14 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02F7D2430000000C

> <PUBCHEM_MMFF94_ENERGY>
49.4942

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.701

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18273217465066281112
10554248 39 18120354486056288063
10591671 39 18410298051089072223
10670039 82 18340212899312517532
10759866 29 18335698321426978555
10906281 52 18337963299080815289
11488393 25 17273715173154470791
11796584 16 11312056565013868573
11961588 58 18340485676927173284
12236239 1 18259980500914921698
12633257 1 14707488165677053404
12954195 1 17059793117000991808
12969540 114 17917983988679009479
13583140 156 17240770622399254753
14251751 18 11312057621258929109
14251764 38 17314499340762357493
14341114 176 13262394484419696076
14341114 328 17530681021863144192
14528608 73 18411417323602810213
15342168 16 17023191577972656942
15475509 35 11311764064856012565
15885798 251 8430316839733974503
15961568 22 18041000609354116381
1601671 61 18411417297817260089
173720 79 18336816555154489570
18186145 218 17203603787885495523
19784866 140 16200156469389937083
20567600 234 15502665943871986485
20567600 247 13614517450511307461
20715895 44 17684915922236908485
21344244 181 16702031897494100959
21637258 2 13039186970306784053
21756936 100 17678186095373212140
22122407 14 17095818688563554420
23227448 37 18127687343022440156
23366157 5 18050291362471187747
23558518 356 17695354681235073043
23559900 14 17911794678955587959
23569914 152 15333224313279741525
25147074 1 17701269022752670795
2838139 119 17967531289577860660
33382 64 13542467583150901045
3472631 163 18338800151788776452
34797466 226 17632574993930118097
350125 39 18198902513880453554
351380 3 11671785957400206988
3759504 43 18334857272309583491
4325135 7 17967817189109175407
474 4 17530687627770830192
4990 188 16773796995626628187
56616090 284 16988571207766584366
633830 44 18042404643122124451
6669772 16 16558735820465190022
7970288 3 10663833953157461516
8272917 22 17458340815199286594
8863177 126 11095011904940099645

> <PUBCHEM_SHAPE_MULTIPOLES>
440.78
12.24
2.21
1.35
1.17
0.66
0.04
-6.61
-3.31
1.02
-0.47
-1.8
-0.1
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
972.513

> <PUBCHEM_SHAPE_VOLUME>
238.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$