181312
-OEChem-10171906563D
34 36 0 0 0 0 0 0 0999 V2000
0.2855 2.6961 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9800 0.3293 -0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5939 0.0625 0.1457 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4889 -1.2136 0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5504 1.3886 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1670 1.4107 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1876 0.1369 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4331 -1.0372 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6243 0.2687 -0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0417 -0.9634 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 2.7476 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 -2.3174 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8030 3.4978 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7324 -0.7597 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4512 -2.3693 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2709 -1.1512 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0669 -0.2656 0.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 -0.6727 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5254 -0.0515 0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5623 -1.7367 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5107 -1.8942 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 3.1328 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5440 -3.2296 -0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6016 4.5589 -0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 -1.1910 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8072 -1.5332 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9672 -3.3230 0.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0118 0.5158 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1325 -0.8157 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 0.4156 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2924 0.7200 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1499 -2.5451 -0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6628 -2.1871 -1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1369 -1.3157 -1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 7 1 0 0 0 0
3 16 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
11 22 1 0 0 0 0
12 15 2 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 27 1 0 0 0 0
17 18 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
181312
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
11
10
46
38
31
1
12
43
25
14
40
45
37
23
6
39
41
5
34
4
28
9
24
36
48
32
26
42
21
44
22
20
33
27
7
17
13
8
49
19
35
15
47
30
29
3
16
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.28
10 -0.15
11 -0.15
12 -0.18
13 -0.01
14 0.42
15 -0.14
16 0.71
17 -0.29
18 -0.28
19 0.14
2 -0.36
20 0.14
21 0.15
22 0.15
23 0.15
24 0.15
27 0.15
28 0.15
3 -0.23
4 -0.57
6 0.14
7 0.08
8 0.03
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
3 18 19 20 hydrophobe
5 1 5 6 11 13 rings
6 3 7 8 12 15 16 rings
6 5 6 7 8 9 10 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>
1
> <PUBCHEM_CONFORMER_ID>
0002C44000000002
> <PUBCHEM_MMFF94_ENERGY>
51.6676
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.648
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18196635325932202938
10411042 1 18338234985389344583
11056379 131 18338242544526394108
11265709 11 18408605889550339177
12236239 1 17748826298389617390
12553582 1 18336250323556215635
12788726 201 18335719246802543380
13140716 1 18268154326153310739
13257819 101 13901363486295300849
13288520 33 18410012143305191807
13540713 5 17840033171974245151
13862211 1 18411136969960963839
14508225 48 18337659893268284333
14790565 3 17548138822650364944
15042514 8 18338520746326795693
15099037 37 18341894061085856340
16087824 20 18265050242337708477
17492 89 17834392707046224995
17804303 29 18342176665507148832
17844677 252 18412269398771471040
17980427 23 17417824958640911633
18006028 8 18410851088220895135
19141452 34 17988362667100919455
200 152 17894628162740028098
20510252 161 18270961220014003672
20600515 1 18201172038876067135
21033648 29 17417230067020621114
21065201 7 18268145371584647074
21236236 1 18343019943681123177
21267235 1 18336272314010232595
21304253 13 18343867731956075545
2297311 6 18412554193267551174
23175994 123 18335702788567129351
23366157 5 17754734162933126205
23402539 116 18343295968639721639
23557571 272 18272095955090346412
23559900 14 18411128156577283128
23845131 108 17478345136329333465
25147074 1 18189354457863048212
3004659 81 18041282144860886022
314173 85 18412270553258213930
335352 9 18410009949515510989
4214541 1 18339641123649084888
4409770 3 18261662676496390677
5104073 3 18054522558730775635
59755656 215 18337390439715267231
68521 5 18408885118169457316
7364860 26 17980202216622220297
8863177 126 17607259941576645875
9709674 26 18199469853496212566
> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
11.61
3.17
0.71
17.51
2.53
0
-7.52
1.63
-3.08
-0.18
0.49
-0.08
0.51
> <PUBCHEM_SHAPE_SELFOVERLAP>
846.038
> <PUBCHEM_SHAPE_VOLUME>
212.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$