5311037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 27 27 27 28 28 28 11 12 24 27 25 28 10 12 14 9 13 16 11 12 15 10 13 10 11 18 17 29 30 19 31 32 33 34 35 36 37 38 20 39 40 41 42 21 43 22 23 24 44 26 45 25 26 46 47 48 49 50 51 52 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 18 13 39 20 43 21 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 3.7818 6.028 -5.8469 -7.3281 3.7013 1.2664 4.9284 1.2574 2.5757 2.5416 3.7705 4.9626 0.5111 3.6134 6.217 0.7834 3.5709 -0.8927 6.6961 -1.74 -3.2094 -3.8361 -3.933 -5.2263 -5.9699 -5.3232 -5.0151 -7.885 2.7317 4.4897 6.9609 6.1315 -0.1633 1.4913 0.6614 4.4622 2.6959 3.5213 -1.2997 5.9847 6.8157 7.662 -1.3296 -3.2407 -3.4435 -5.8962 -4.3394 -5.6747 -4.4852 -7.5454 -7.6134 -8.974 -2.6976 1.275 -1.3922 0.4384 1.2888 -1.1421 -0.7201 1.0054 -0.7659 0.5516 -1.5148 0.6685 -0.0417 2.6912 -1.3771 -2.4574 3.6004 -0.1583 -1.249 0.846 0.7356 -0.2851 1.6551 -0.3892 0.5288 1.5508 -2.2887 -0.3565 2.8459 2.9453 -0.9411 -2.438 -2.378 -2.9436 -3.0398 3.4713 3.3886 4.6483 -1.133 -1.7031 -0.1985 -1.7481 1.8142 -0.9628 2.4562 2.2698 -2.8458 -3.0254 -1.7768 -1.3939 0.0521 -0.3364 -0.5509 0.5364 1.1381 -0.3372 0.5616 -0.0955 -0.0088 0.5031 -0.0024 0.3653 -0.2208 0.3775 0.218 0.9498 -0.202 -0.4565 -0.2609 0.1996 -1.6333 -0.142 -0.1918 0.5036 -0.9328 0.4568 -0.2849 -0.9798 1.872 -1.3823 1.5821 1.557 0.4737 0.0588 -0.9956 -1.1291 0.4598 -0.884 -0.8843 0.0506 0.4478 -2.331 -1.9181 -1.7586 -0.423 1.0997 -1.4802 -1.5591 1.214 2.3427 2.6826 -1.3005 -2.3608 -1.285 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00510A3D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.2624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.717 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335974359502269112 10299344 5 17704068500264509749 10411042 1 17981888537311821150 10673678 19 18115605862913780540 10835480 77 18336820914984404741 11045977 3 18334296487261733467 11315181 36 17313111835082673709 11578080 2 16557039377224046746 11719270 70 18341887459663756058 12166972 35 18202281394474648472 12236239 1 17060339608597510697 12616971 3 17703787037344870189 12730499 353 18411983555375501786 13402501 40 18408041814837777915 13668630 136 17489587835705928215 14170010 4 18343579651593742544 14933364 13 18408886226508643309 15183329 4 18338237067973489531 15361156 5 18187655738589352935 15419008 47 18113614569255838581 15799311 1 16200157624936464055 15961568 22 17531248408650580980 16991971 28 18052823547084260726 17844677 252 18341898463575514761 20157964 124 18342173384342175184 21267235 1 18202566146352532892 21315759 40 16558747914823654327 21623969 137 18272937115444926343 21792961 116 18262814956577979918 221357 26 18340484478679231700 2303208 19 18408895043786118026 23522609 53 16988020391228131417 23559900 14 18260265266031831369 23569943 247 16556236492812024526 23576562 1 18264781020369047660 239999 70 18410292497664651506 249057 3 18202563982448840262 255183 451 17843974628986359510 3004659 81 18412822469297960816 3178227 256 18341339928927523930 335352 9 18342459232344627742 3411729 13 16444204182424842764 3545911 37 18333730200403637485 397830 11 18188494708662936881 4073 2 18186524319280413011 46194498 28 18261110786200307796 484989 97 18337404815619360946 5104073 3 18408323255254212857 59755656 215 18335139756619134078 9995097 60 18410855477455925587 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 532.83 20.49 2.79 1.13 16.62 0.94 -0.01 -2.15 3.85 -3.23 -0.15 0.84 -0.32 3.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1140.025 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 12 5 15 4 10 8 13 6 7 11 9 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 0.29 11 0.71 12 0.69 13 0.14 14 0.3 15 0.3 16 0.26 18 -0.11 2 -0.57 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.36 39 0.15 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.42 6 0.05 7 -0.42 8 -0.57 9 -0.24 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 6 8 13 cation 5 6 8 9 10 13 rings 6 21 22 23 24 25 26 rings 6 5 7 9 10 11 12 rings 28 0 0 0 1 1 0 0 1 1