61090780 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 8 8 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 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 12 12 12 13 14 14 15 15 16 17 18 18 19 20 20 20 13 20 11 6 11 23 17 34 35 6 7 9 10 12 21 22 11 13 15 14 24 16 25 26 27 28 18 16 30 17 29 31 19 19 32 33 36 37 38 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 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 38 -1.29 -0.1312 0.71 -4.7092 2.9904 2.1121 2.4836 -1.6694 4.3679 2.6114 -0.3081 2.0026 -2.1161 4.8671 -2.5305 3.989 -3.8382 -3.4239 -4.2849 -1.8323 1.688 3.2781 0.3997 5.0662 2.0032 1.1755 1.6589 2.814 -2.1826 5.9397 4.3793 -3.8412 -5.3021 -5.6569 -4.3857 -1.0394 -2.6595 -2.1081 -1.5916 1.9534 0.1069 1.7342 -0.66 0.2724 -1.8618 0.4739 -0.4799 1.3851 0.9202 -1.523 -0.7661 0.6328 1.3042 1.5653 0.8945 -1.1757 -0.3453 -2.8395 -2.3552 -2.6153 -0.7149 -1.1954 2.1557 -0.8071 -2.431 -1.0922 2.2708 0.7736 2.4321 -2.1233 -0.6746 1.437 2.6327 -3.3657 -2.7011 -3.4725 -1.3547 -1.1207 0.0578 1.5077 0.4942 -0.0576 1.2237 -0.1954 0.3692 -0.7346 -0.4571 2.6312 -0.6523 -0.308 0.522 -0.8598 0.7826 -0.3918 0.3255 -1.7818 0.6525 1.3023 0.5672 0.7953 -1.1847 2.6318 3.1372 3.2281 0.8804 -0.4047 -1.3854 -0.714 0.5227 1.698 1.8406 -2.3237 -2.4864 -0.9315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03A42BDC00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.1999 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.595 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17458626757058081268 10369192 42 16195336421342166432 10616163 171 18271526510772528998 11578080 2 18049685720495553437 12107183 9 17686620139215429121 12166972 35 10663813070493023058 12236239 1 18409731772588522985 12500047 106 17561082509823472631 12507557 5 12823290221604317854 12553582 1 18114170922328441648 12596602 18 18336842934996590145 12670545 47 16558741347454609467 13167823 11 18410295830311138812 13583140 156 18040719199365923077 14341114 328 18260832613493693586 14386348 63 15791735191545376665 15375462 189 18334009476019573656 15537594 2 18260554402897765142 16752209 62 17988348343632530343 1813 80 17749683917010949060 19050596 39 18407759240085727752 19422 9 18409449201936144486 20511986 3 18337094748570581085 20554085 129 17345750760391169265 20645477 70 17822839910090439350 20681677 155 18202847664685046354 21033648 29 15338833132165583539 212916 134 17632008642457076457 21618674 53 18410863191269819842 21618674 57 16200440134842277014 2255824 54 18040719203587037436 23559900 14 17417548920760475476 23598288 3 18190727661717320885 23598291 2 18335699425164397484 23728640 28 18130508638731370543 2871803 45 17822004303181430966 34934 24 18333729113270665397 469060 322 15069184644252802811 474 4 17968943136002377580 5104073 3 18410011065690342464 602551 16 17703784877250678894 633830 44 18187373176959412844 7064713 232 18201714024941278802 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.89 9.54 2.28 1.6 0.72 0.77 -0.54 -1.95 -1.66 -0.42 0.4 -0.19 0.93 -2.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 830.389 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 3 10 15 14 1 23 6 5 18 9 17 12 22 11 7 20 19 4 2 16 8 21 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 -0.15 11 0.54 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 0.28 23 0.37 24 0.15 25 0.15 29 0.15 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 34 0.4 35 0.4 4 -0.9 5 -0.14 6 0.12 7 0.14 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 5 6 9 10 14 16 rings 6 8 13 15 17 18 19 rings 20 0 0 0 0 0 0 0 1 2