54750738 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 8 8 8 8 7 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 2 3 3 4 5 5 5 6 6 7 7 8 8 8 11 11 12 12 13 13 13 14 15 15 16 17 17 18 19 19 19 9 28 10 14 29 18 6 10 13 7 11 9 12 9 10 14 15 20 16 21 22 23 24 17 16 25 26 18 27 19 30 31 32 1 1 2 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 14 3 8 17 18 27 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 -0.2593 -0.5767 -2.4537 -4.8508 1.5164 2.3169 1.6947 -0.5268 0.2333 0.1285 3.7155 2.4849 2.1725 -1.9683 4.4842 3.8689 -2.7554 -4.2429 -4.9819 4.2432 2.0552 2.6888 2.8776 1.451 5.5621 4.4626 -2.3338 0.1281 -3.4213 -5.8605 -4.354 -5.2933 -2.1657 2.5631 0.9657 0.118 1.5805 0.4003 -0.8345 0.2168 -0.894 1.5524 0.4429 -1.998 2.8647 0.2115 -0.7187 -1.9401 -0.4873 -0.52 -1.3577 1.375 -2.9769 2.833 3.074 3.6859 -0.6655 -2.8471 -1.065 -2.7641 0.9007 -1.8033 -2.1732 -0.7265 0.4955 -0.1064 1.4015 0.5123 -0.1983 -0.1239 0.1093 0.2037 0.2723 -0.0458 -0.2785 0.1829 -0.4425 0.3579 -0.2029 0.0278 -0.4668 -0.3434 -1.3546 -0.4605 0.3787 -1.407 0.3681 -0.4773 -0.3237 0.0915 -1.2849 -0.1651 1.4298 -0.8791 -1.7238 -2.1904 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03436E1200000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 61.9921 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.469 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060136561806407487 10967382 1 18336833078057018968 11471102 20 18335138717489846846 11680986 33 18192153904423717554 11806522 49 18413668015177659523 12236239 1 18131917066044843771 12553582 1 18336279959141248538 13140716 1 18192148416025193088 13760787 5 18187096030956288844 13862211 1 18408880716245145562 14115302 16 17822304499868155910 14251717 144 18409166627558699294 14576447 43 18342450491205400671 14911166 2 18334298682116674134 15196674 1 18337674105472834464 15475509 35 14476700614318024445 15536298 74 18271805752397400136 15848700 24 18410008823759338438 15848702 151 18129668499645531655 16945 1 18335430079750460592 17357779 13 18040426677290216013 17862501 102 18202282493943486651 18186145 218 17530960298396769979 18222031 100 18341888572080981886 200 152 18343581850236981979 20612939 158 18335982060257239885 20645477 70 18261109733310132513 21029758 11 18410573972614988288 21267235 1 18338807727778718350 21634736 98 18341609377494587358 221357 26 18262502746535354605 221490 88 18191028004817983867 2334 1 17832434463898623088 23402539 116 18341888554695397550 23557571 272 15123244195147840137 23559900 14 18338234985484140856 2748010 2 17975709599305210584 2871803 45 18261671484962604862 29717793 49 18060414738353515919 3286 77 17704346671736234128 34934 24 18337669832296990018 5104073 3 18412263895942549665 602551 16 15553874611330222167 7364860 26 18340769346885711152 7471813 234 18130497604664883701 77492 1 18060427932287437377 9981440 41 17404852039286910776 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 362.55 8.86 2.51 0.85 7.09 1.1 0.01 -3.75 1.75 -1.8 0.17 0.72 -0.04 -0.92 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 780.508 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 198.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 2 10 7 4 6 5 9 3 8 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.53 10 0.62 11 -0.15 12 -0.15 13 0.3 14 0.08 15 -0.15 16 -0.15 17 -0.14 18 0.49 19 0.06 2 -0.57 20 0.15 21 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.53 4 -0.57 5 -0.48 6 0.12 7 0.03 8 0.01 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 10 rings 6 6 7 11 12 15 16 rings 19 0 0 0 1 0 1 0 1 18