152971
-OEChem-09232116233D
60 63 0 1 0 0 0 0 0999 V2000
-5.3947 -1.3400 0.6739 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0511 -1.6445 1.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 0.0178 0.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3220 -0.0255 -0.5353 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4792 -1.7372 2.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7310 -0.9721 0.2438 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6724 -2.3943 -0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0324 -0.1495 -0.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1811 0.5469 0.8321 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8736 1.1437 0.2962 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0260 0.0310 -0.3840 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3144 0.6123 -0.9900 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2783 -0.5211 0.5937 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1935 -1.3144 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8530 -0.8261 -1.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 1.4824 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5056 0.7130 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0703 1.7983 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9871 1.5758 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4411 0.7996 -1.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -0.5788 -1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3542 2.0768 1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 1.3828 -2.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4289 1.9568 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5058 -0.8784 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 -0.1645 -1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3111 0.7414 -0.5493 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6914 -2.3322 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8949 -0.2072 1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1076 1.9247 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2625 -0.6611 0.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 -2.0485 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 -1.8460 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 -0.2691 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2738 -1.7078 -1.6768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8660 1.7146 2.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2656 2.4321 0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2875 1.3866 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7833 0.4260 2.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 2.7423 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 1.1620 2.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 1.6198 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9900 0.2482 -2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 1.2605 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3032 -1.2412 -0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 -1.1844 -2.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8887 2.7395 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 2.1556 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 0.7134 -3.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 1.8884 -2.6832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8448 2.5117 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 2.6334 -1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6913 0.3918 -2.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3197 -1.0420 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2963 1.0931 -0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 -1.7060 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0363 -2.8834 0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 -2.7657 -0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4486 -2.4206 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6201 -1.7251 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
2 13 1 0 0 0 0
2 56 1 0 0 0 0
3 27 1 0 0 0 0
4 25 2 0 0 0 0
5 60 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
12 23 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 2 0 0 0 0
19 24 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
152971
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
2
10
16
9
14
15
5
13
7
4
12
3
6
11
18
8
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.67
12 0.14
13 0.34
18 0.14
19 -0.28
2 -0.68
22 -0.29
24 0.14
25 0.45
27 0.28
28 0.06
3 -0.46
4 -0.57
47 0.15
5 -0.68
56 0.4
6 -0.65
60 0.5
7 -0.65
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion
5 8 9 13 16 17 rings
6 10 11 12 18 19 22 rings
6 12 19 21 24 26 27 rings
6 8 9 10 11 14 15 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
28
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0002558B00000001
> <PUBCHEM_MMFF94_ENERGY>
81.1317
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.973
> <PUBCHEM_SHAPE_FINGERPRINT>
11045977 3 18343015597411466593
11089746 13 11671776061916499242
11578080 2 17684930202765401756
11796584 16 18115298964986427082
11961588 58 8718828661166572653
12166972 35 18334581239620699268
12236239 1 18336828589974580340
12422481 6 16701748159053442545
12596602 18 18333733490353770088
12616971 3 17060333041534583709
12633257 1 17846778555007988087
13103583 49 17988092192094291779
13140716 1 17488449939865691581
13224815 77 17489294283518667932
13583140 156 18190437433644727165
13782708 43 18261670368725158810
14251764 30 18410575115028725231
14341114 176 18131628980960600564
14767858 380 14345794963443985323
14950920 106 17703514393390782091
14955137 171 17846782939758406960
15196674 1 17703213071232974412
15238133 3 13326854452766917514
15510800 12 18041851735298627083
15788980 27 18131061615438011780
17349148 13 15140959521904316901
1813 80 18114461253659975765
18222031 100 17385721404599333325
18335252 98 18410298025720006506
18608769 82 18342454889695036098
18769570 83 12175623975189328499
18785283 64 18127405876715233793
200 152 15502374504603089829
20511986 3 7853562475640873684
20739085 24 17845938540603438008
20775438 99 15288747311272622163
21150785 3 15719397252070427734
21267235 1 17918276420629001460
21859007 373 10375609070310456922
22182313 1 16844737395746639428
23402539 116 15864068737153009813
23522609 53 17844833527086009593
23559900 14 18410847755046997305
23569914 152 13555914498605731843
23569943 247 15624829219396837910
2838139 119 10231759951052980875
350125 39 17775000159830647976
392239 28 18060707199582632891
465052 167 18273496750258270238
5104073 3 17917423186451933800
7495541 125 18408322215545267132
8863177 126 18341330088629921530
999808 66 18201725011895195230
> <PUBCHEM_SHAPE_MULTIPOLES>
544.86
14.2
2.19
1.76
2.18
0.08
-0.06
8.02
4.06
0.38
0.55
0.92
-0.01
1.5
> <PUBCHEM_SHAPE_SELFOVERLAP>
1150.869
> <PUBCHEM_SHAPE_VOLUME>
309.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$