341 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 8 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 11 11 11 12 13 13 13 14 15 16 16 17 17 18 20 21 10 19 12 28 15 29 20 30 21 31 22 32 19 23 33 23 12 14 16 17 19 15 14 18 23 24 18 21 25 20 26 27 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 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 -0.1382 -1.3063 -4.0411 4.4345 5.0098 6.0819 0.1138 -3.7316 -5.6872 -1.5163 2.0222 -2.0737 -3.644 -2.2669 -3.4507 2.8491 2.5588 -4.2359 0.6011 3.9224 4.2126 4.7492 -4.4634 -1.7669 2.433 1.9362 -5.309 -1.8858 -4.9975 5.3904 4.4673 6.4929 -4.2932 -0.3337 -2.6898 -2.7896 -1.5677 1.9333 0.2278 0.327 2.9253 1.9216 -0.4003 0.0985 -1.5838 0.6793 0.733 -1.6375 1.0033 -0.7629 -0.5059 0.0517 -0.7195 1.0466 0.1851 1.8582 1.6344 1.6777 -1.4859 -0.5544 -3.4122 -2.6403 -1.4012 2.4455 0.9123 3.7147 0.4913 -0.3779 -0.8017 1.8639 -1.3528 0.5475 -1.7304 0.9356 0.3566 0.2693 -0.3191 -0.1617 0.2799 0.4956 -0.3775 -0.985 0.6377 -0.1567 -0.6249 0.9287 -0.694 0.2628 0.5127 0.8367 -1.7298 1.1594 -0.3259 -0.6764 -0.8962 1.937 -1.9766 -0.0085 1.0903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000015500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.4055 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.893 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17982446311782184615 10595046 47 18336264660357087230 10912923 1 18260544554395317690 11315181 36 18334853969806085358 12107183 9 18048311150634744346 12236239 1 18186518821838175299 12390115 104 17773613645851074177 12403259 415 16845296067832914570 12596602 18 17749115491280446681 12616971 3 17967531268434839280 12633257 1 18336543828783431244 12670546 56 18335978761511294836 12788726 201 18266461103922296731 12969540 114 15913039898322048677 13167823 11 18335419101513592514 13583140 156 17346589785840703334 13675066 3 16515405153112912389 14739800 52 18198332043793082728 15238133 3 18271805692690169784 17818456 19 18267866082086835864 17980427 23 18412266164144626973 1813 80 16950853492184009918 19489759 90 18059855077680488919 20511986 3 18261660545739034648 20554085 129 17773015485591846673 20645477 56 18272938198346098361 20645477 70 16950830484366016794 21033648 29 16343980299843057770 21065198 48 18334574667993285558 21065201 7 18060146444072643974 212916 134 18129652011418920251 21424621 283 17202498693380587985 23402539 116 18272083907654509045 23503953 91 18408597042207697576 23557571 272 17775299274084802613 23559900 14 17916314852919516734 268830 7 17967527991216757772 300161 21 18410288112429020248 341906 21 18202845448323854680 34797466 226 17559690605855549580 4214541 1 18411699897996047117 495365 180 17202764778751128318 5104073 3 18187362160046623576 542803 24 18334861627637925988 573450 72 18410849971234077067 5758199 1 18040718121819898000 7064713 232 18411407402518636938 9849439 229 17840602392300929113 9862522 239 17970340417786547677 9981440 41 18340493279441774555 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.51 13.01 2.41 1.15 5.68 0.17 0.02 -4.12 -1.75 -3.34 0.01 1.03 -0.02 -2.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 924.31 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 32 12 29 10 25 28 26 39 4 35 37 14 18 27 31 23 3 44 16 21 19 6 45 5 41 9 8 36 2 20 24 38 7 17 11 33 40 34 30 46 43 47 13 42 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.23 10 0.08 11 0.09 12 0.08 13 0.09 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.63 2 -0.53 20 0.08 21 0.08 22 0.08 23 0.63 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.5 4 -0.53 5 -0.53 6 -0.53 7 -0.57 8 -0.65 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 23 anion 6 10 12 13 14 15 18 rings 6 11 16 17 20 21 22 rings 23 0 0 0 0 0 0 0 1 168