72137
-OEChem-10091915033D
42 42 0 0 0 0 0 0 0999 V2000
0.9147 -0.7002 1.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9441 2.7377 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 1.7656 -1.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3031 -0.2192 0.2093 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1392 -0.8744 -0.5864 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2476 -0.9500 -0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 -0.3719 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 1.1954 0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 -0.8270 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 -0.7930 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9957 -1.8260 -0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0309 1.9754 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 -1.9569 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1354 0.4462 -0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5701 -1.8797 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4899 0.5234 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 -3.3002 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2072 -0.6394 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 1.6821 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3230 4.0122 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -2.0267 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1248 -0.5840 -1.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3850 0.1247 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5511 0.0642 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7797 1.6498 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0340 1.3404 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 -1.1797 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9180 -2.3276 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 -2.3873 -1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0428 -1.8918 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6432 2.9617 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9102 2.1585 0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3449 1.4773 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1446 -2.7754 0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0212 1.4711 0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7964 -3.3751 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2813 -4.1090 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1014 -3.4768 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2626 -0.5800 0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 4.7464 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2742 3.9730 0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4057 4.3112 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 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 10 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
72137
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
30
25
27
32
33
7
9
19
15
12
21
26
5
16
23
18
22
10
8
29
28
11
6
3
14
20
17
13
24
2
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.12
13 -0.14
14 0.09
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 0.63
2 -0.43
20 0.28
27 0.37
3 -0.57
34 0.15
35 0.15
39 0.15
4 -0.81
5 -0.55
6 0.33
7 0.27
8 0.27
9 0.57
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 10 13 14 15 16 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
20
> <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>
000119C900000001
> <PUBCHEM_MMFF94_ENERGY>
73.595
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371
> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335973216692671837
11132069 177 18263075664226738721
12107183 9 17541093165788862858
12173636 292 18338510820741472149
12403259 226 18342455941734780616
12633257 1 18201731604258102938
12969540 114 18263060190203396447
13140716 1 18336558221371846811
138480 1 15527989453069955940
14081887 123 18337660996968994192
14251751 93 18265050241466737522
14787075 74 17825666930695012200
14790565 3 18339929195638520977
14955137 171 18263662804201213379
15196674 1 18410856589768026589
1813 80 17458903854835311764
19930381 70 17907293604652910664
20510252 161 18341332180700773337
21029758 11 18339072809223560271
21267235 1 18334869341547343867
21652331 79 18411698824518110184
22182937 141 18127977403523068985
2297311 6 18338250309500490598
23175994 123 17274827926186836562
23402539 116 18413385436880014703
23557571 272 18337960085822896062
23559900 14 18412543228305669550
23845131 108 17690011033571882009
2838139 119 15410060548255004819
350125 39 18193841444366435235
5104073 3 18412546539314265346
6287921 2 17623285383031676008
7364860 26 17834678580031568561
81228 2 18187940451485938967
> <PUBCHEM_SHAPE_MULTIPOLES>
384.02
8.59
3.68
0.91
8.36
2.55
0.08
-2.45
0.45
-1.82
-0.07
0.37
0.12
1.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
781.297
> <PUBCHEM_SHAPE_VOLUME>
225.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$