707837 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 17 8 8 8 7 7 7 7 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 3 -1 8 1 1 2 3 4 5 5 5 6 6 7 7 7 8 9 9 9 9 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 16 8 8 10 12 29 10 13 11 16 30 22 10 11 25 26 27 28 13 14 15 18 31 19 32 17 20 21 19 33 34 22 35 23 36 24 24 37 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 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 5.4 1.5166 1.1852 3.2452 -2.12 -3.6957 0.1846 2.4038 -1.9661 -2.6176 -0.8887 -2.9314 -3.9071 -2.8967 -4.9157 1.316 2.3221 -3.9083 -4.9007 1.903 3.6438 2.848 4.5888 4.191 -2.7321 -1.5218 -0.485 -1.3233 -1.2985 0.1068 -2.1248 -5.6912 -3.9214 -5.6737 0.8524 3.9699 5.6315 -1.9808 3.3919 -2.5802 -3.3036 0.491 1.2401 2.1448 -2.3753 2.8795 1.5575 3.0963 -0.5863 -0.0931 -1.9094 -0.9572 2.3751 1.2823 -2.7554 -2.2898 -0.0151 1.6001 -1.0407 0.5743 -0.7461 3.656 3.0324 4.1113 2.9822 0.4922 1.3095 -2.2684 -0.6053 -3.7951 -2.9715 -0.2463 2.6234 0.8213 -0.1329 -0.6736 0.5701 0.3419 -0.8539 0.5232 0.7584 0.3629 -0.2134 -0.158 0.8659 -0.6054 0.2567 -1.0472 0.7153 -0.0145 -0.0419 -0.5809 0.2848 0.1684 -0.2763 0.1433 -0.3015 -0.0917 -0.097 -1.2054 0.7842 1.8652 -1.444 1.3283 -1.7184 1.3881 -0.8985 0.6304 0.3107 -0.4361 -0.4848 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000ACCFD00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.0586 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18341050713923470710 11315621 246 17978241465668366934 12174731 88 17612861605106150954 12553582 1 18340758338609822053 12596599 1 17916608512443846631 12596602 18 17130999831047131809 12633257 1 18130237029394271639 13103583 49 17917448539702150865 13533116 47 18053943141972999967 13631057 29 18341895195194917352 138480 1 14880596972412644393 13989917 61 17905610257042008883 14341114 176 18411986879295041119 14765038 42 18056782002699946249 15196674 1 18410856564035185044 15352361 1 18411699915397475373 15537594 2 18269005335031073445 16110190 28 18343025458255432153 17492 89 18338235955619904618 17909252 39 18200886084781872750 17974551 9 14975776471332799281 19930381 70 18265049326765356227 20291156 8 18412543214904023829 20775530 9 18335975411236395791 21673915 165 18410855498951672604 21857420 4 15402120192411104022 221357 26 18410011065268653887 221490 88 18410575063763476312 23379529 103 18054798278140196270 235170 7 17095793408306090711 23559900 14 18336817702164101429 3246872 21 18268424809834743214 3737641 26 18411990164797335846 4283 87 18340198699939289359 44880168 125 17203618055455948638 46194498 28 17460026499573935581 463206 1 18338803445522062835 5104073 3 18272931609486764096 5309563 4 18267305529025988707 56633871 153 18272377503282545623 6823239 73 17916321454300023270 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 458.25 11.29 4.36 0.84 0.18 0.58 0.03 -7.99 -0.02 -0.38 -0.21 0.39 0.01 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 993.804 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 23 16 17 34 26 33 31 24 11 21 8 22 12 5 19 25 4 15 13 18 35 20 30 1 6 29 10 36 32 9 2 14 28 7 37 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 10 0.01 11 0.3 12 -0.15 13 0.23 14 -0.15 15 -0.15 16 0.54 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.13 23 -0.15 24 0.18 29 0.27 3 -0.52 30 0.37 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.52 5 0.03 6 -0.57 7 -0.73 8 0.91 9 0.18 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 10 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 donor 1 7 donor 3 5 6 10 cation 5 5 6 10 12 13 rings 6 12 13 14 15 18 19 rings 6 17 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 4