22284788 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 16 8 8 8 7 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 2 3 3 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 12 13 13 13 14 14 14 15 15 15 6 12 8 16 33 16 8 9 14 7 8 17 10 11 18 12 13 19 20 21 22 23 24 25 15 26 27 16 28 29 30 31 32 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 1 7 8 17 3 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 1.6885 0.1388 -2.5553 -3.9799 -0.5263 1.7639 2.6492 0.3765 -0.3415 2.7671 4.0322 0.6039 -1.2729 -1.7484 -0.7192 -2.8767 2.1933 2.2121 3.4656 1.8079 3.1359 4.7117 4.0161 4.4787 0.6889 -2.3048 -1.3695 -1.5278 -2.0674 0.2633 -1.39 -0.6153 -3.3056 0.5269 -2.2794 -0.7941 -1.1443 -0.0464 -0.7128 -0.2677 -1.0886 1.2752 -1.3763 0.1419 1.6336 2.3405 -0.3836 2.9875 -0.8124 -1.6089 0.5982 -1.0871 -1.5822 -2.3069 0.3076 1.0802 -0.6363 2.6687 2.0076 3.1315 -1.2505 0.4064 3.4374 3.7822 2.2635 -1.0756 1.9149 -0.1083 1.3347 -0.396 -0.1467 0.6099 -0.5499 0.1219 0.2847 -1.5947 -0.0463 1.1703 -0.2413 -0.882 -1.4915 0.0203 1.076 -1.0646 -2.3879 -2.0797 -1.1502 -0.8906 0.5161 0.5827 1.4857 -0.3771 0.517 -1.518 -1.5633 -1.3117 -1.834 -2.3065 1.9004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 015409F400000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 39.7954 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.58 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 18408321094416111707 11206711 2 18339074891544279060 12423570 1 17054379259321796120 12524768 44 18126270076770831090 12716301 132 18194938804252597712 13299463 15 18269272374564653832 13380535 21 18053105025473716705 13380536 127 17968651610406256632 14614273 12 18264770943742865076 14761567 1 17624128309170864240 14817 1 11214538769616909681 15501101 241 17988925621137603249 15848700 24 18339626941355895893 15852999 172 17327692294668072696 161256 15 18272641376765508344 16945 1 18196628865398971346 17357779 13 18270384054014277397 17844478 74 18412549803372942762 20344682 1 18201721799232900990 20511035 2 17691936312105514122 20588541 1 18201440337067472682 20645476 183 17615409155982047244 20711985 344 18189045417780644969 21501502 16 18120086191485064179 22802520 49 17843689855062509214 23402539 116 18410847785565208998 23419403 2 14751036638207409459 23493267 7 17749663013389177659 23526113 38 17843667881973146260 23557571 272 18409449146581962060 23559900 14 17698155150880232070 2748010 2 18128512917488764176 3286 77 17418373627205457754 353137 74 18335139791316157716 53812653 11 17988639752414915774 576247 118 18261967313893988321 68419 9 17242722092024182464 7364860 26 17908705386209507905 81228 2 18262798450306375033 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 310.53 5.07 2.48 1.49 0.26 1.46 0.17 -2.13 -0.73 -1.23 -0.81 0.55 0.39 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 612.408 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 60 56 9 21 53 71 48 47 31 62 61 23 66 51 59 68 45 4 35 27 54 65 32 63 46 2 64 70 6 40 19 1 34 20 8 72 26 17 39 38 43 69 55 30 58 5 33 25 18 57 42 44 29 12 10 67 15 50 13 37 36 11 14 16 49 52 7 41 24 22 28 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.33 12 -0.05 13 0.14 14 0.36 16 0.66 2 -0.57 25 0.15 3 -0.65 33 0.5 4 -0.57 5 -0.47 6 0.29 8 0.57 9 -0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 16 anion 3 7 10 11 hydrophobe 6 1 5 6 8 9 12 rings 16 1 0 1 0 0 0 0 1 1