155516542
  -OEChem-06282408383D

 44 47  0     1  0  0  0  0  0999 V2000
    0.6601   -3.9987   -0.6848 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6401    3.4608   -0.3995 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2329    2.4601   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    0.0094    0.1326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787    0.4050    0.0599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2918    0.9677   -0.0373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2641   -2.1486    0.4194 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4163   -1.0666    0.3088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -1.6083    0.2744 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0021   -0.3524    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508   -1.0407    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    0.7776   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998   -0.2047    0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3391   -2.5516   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9199    1.0803   -0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179    2.0450   -0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1079    2.2129   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5063   -1.0883    0.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.2584   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6556   -0.3385    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    0.6558   -0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.7815    0.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2248    0.1368   -1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401    0.6027    1.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4928   -0.4352   -1.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5080    0.0308    1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344   -0.4881    0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395   -2.1143    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -1.1419    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -1.5191   -0.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -2.0791   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -2.8847   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    2.9184   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4465   -2.1573    0.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9345    1.7407   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9140    4.1012   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    0.1723   -2.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605    1.0038    2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9702   -0.8365   -1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   -0.0047    2.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5281   -2.8408    0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2172   -2.4914    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8710   -1.4430   -0.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8821   -1.1051    1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 27  1  0  0  0  0
  8 43  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 27  2  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
155516542

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.29
10 -0.14
11 0.3
12 0.12
14 0.29
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.54
2 -0.53
20 -0.24
21 0.09
22 0.71
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.1
3 -0.57
33 0.15
34 0.15
35 0.27
36 0.45
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.37
43 0.4
44 0.4
5 -0.48
6 0.03
7 -0.8
8 -0.9
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 cation
1 8 donor
5 5 9 10 11 12 rings
5 6 13 15 18 20 rings
6 10 12 13 15 16 17 rings
6 21 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
0944FE7E00000001

> <PUBCHEM_MMFF94_ENERGY>
86.0191

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.068

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18340195385110845272
10050765 1 18121217576207568371
10906281 52 18189072970528280561
1100329 8 18266176326088582083
11135926 11 18412257325618961159
11488393 25 17701833076275843327
11524674 6 17132113558790272223
11607047 141 15695786258420339559
11607047 403 15831671945443559627
11646440 116 17988929980756314424
11719270 70 18411979157113063623
11963148 33 18334570274211263019
12166972 35 17458347480798827573
12236239 1 17676207957658624708
12403259 415 18201992223243383024
12403260 363 18334580152445496324
12592029 89 18411422795412452362
12715332 25 18201437021004391870
12838862 33 18340469120266097149
12839892 36 18338506461170532971
12916748 109 18410854365423470728
13140716 1 18192990650099971778
13288520 33 18407760339750388177
13383668 362 18123178276550536048
13402501 40 18341897393748479679
13685833 64 18413108360192063696
13782708 43 18131069350515908183
13862211 1 18336827584735740683
13914758 101 15936682675611232349
14068700 675 18260268568524656797
14117953 113 18410572882136290437
14955137 171 18265338490033940577
15042514 8 18265895933275318707
15048467 5 11527948958566275032
15131766 46 15793441763184724286
15439362 3 17473538054085856804
15849732 13 18260265265963064918
16087824 20 18263361397036376925
16728300 4 17824801379137698322
17349148 13 18040154032666012605
18608769 82 18412544344870825810
18681886 176 18408880763373657024
19141452 34 17917146207958068822
19591789 44 18267304416434078911
20028762 73 18271807964358766711
21033648 29 17987215808080623024
21150785 3 17603308167899780940
21236236 1 18410012096234865193
21267235 1 18334299786002299569
21279426 13 18125161524949066846
21304304 249 18408604785596415054
21315764 268 18410004460231613664
21682296 61 18200041629401835038
21781051 124 18189071917470710371
21792934 111 18412257364147209089
21792961 116 17967526858110048775
21814621 53 15697460844224454767
21859007 373 18043224925714590532
22182313 1 18270968920916551004
22223350 30 17841708805529212419
22311459 1 18409731763618929655
22956985 138 17827351086478724034
2297311 6 18411142424152633261
23522609 53 18045816495985545901
23559900 14 17692804896110966346
23569917 315 18271813462070581511
23569943 247 18052829052852344426
3004659 81 17968095351985781348
3178227 256 18338809999752816147
335352 9 18409449214931810039
3383291 50 18335136518536008210
34797466 226 17845945117316862468
350125 39 18410293609713294209
4340502 62 15339127856879187901
465052 167 18186525435692172394
469060 322 18341346500090688105
5104073 3 18198622133787665914
5265222 85 18340492253434772326
5385378 56 18126292943102959658
563151 248 17418089953284970759
59755656 215 18409731746528997743
6138700 20 18408042905152952435

> <PUBCHEM_SHAPE_MULTIPOLES>
519.99
15.4
3.02
0.91
2.58
1.14
-0.03
3.18
-2.41
-1.66
0.82
1.04
0.1
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1148.174

> <PUBCHEM_SHAPE_VOLUME>
281.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
