54679800 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 39 40 41 42 43 16 8 8 7 6 6 6 6 6 6 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 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 26 13 25 9 37 8 6 8 11 7 8 9 10 13 12 27 28 10 29 14 15 16 17 18 19 30 20 31 21 32 22 33 23 34 24 35 24 36 26 38 26 39 25 40 41 42 43 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 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 39 40 41 42 43 -3.7089 1.5015 1.0876 -0.7592 1.4293 -1.2615 2.8453 0.5817 0.8691 -0.4902 -1.5702 3.7113 -2.5985 -2.7117 -1.2121 4.3587 3.8681 -3.1217 -3.4951 -1.9954 5.1631 4.6723 -4.4518 -3.1369 -4.8945 5.3198 2.8557 3.2965 -0.8564 -2.9976 -0.3307 4.2459 3.382 -2.5827 -4.3821 -1.7178 0.8887 5.6672 4.7965 -5.0528 -3.7467 -5.8573 5.9464 2.4024 3.332 -1.4118 -0.1376 0.9181 1.1512 0.6727 -0.3208 2.1181 2.2362 -1.3263 0.1627 1.3818 -1.4761 -2.3246 -1.0664 0.9186 0.8733 -2.6242 -3.4727 -1.5398 0.4453 1.3279 -3.6225 2.1662 -0.7839 -0.0138 1.5993 3.2302 -0.7157 -2.2184 -1.6666 1.8835 0.212 -2.7421 -4.2491 4.0563 -2.4968 1.0349 1.0549 -4.5165 2.6515 -1.1521 0.4019 0.9425 1.1279 0.427 1.0314 0.1805 1.4693 0.8522 0.8046 0.3569 0.3043 0.3529 -0.4088 1.0919 -0.6016 0.4779 -0.8089 -1.5773 0.9736 -0.7199 -0.5589 -1.8456 -1.8101 0.0678 -0.8107 -1.7206 2.3256 1.8486 0.1129 1.8138 -1.2288 1.3767 -0.922 -2.2441 1.5891 -1.4268 0.7329 -0.4617 -2.7492 -2.6677 -0.0243 -0.7349 -2.5277 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034258F800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5061 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18261107414223017501 10693767 8 17700387231876024431 11991303 11 17968090907459534319 12553582 1 18268430312072847842 12616971 3 16588300571365052368 12643181 29 18339081472305114654 12714826 92 18337958994621589026 13135754 10 18115317790577165403 13140716 1 18192127468937493065 13149001 5 18341035393875833217 13540713 4 18268137837304928385 13690498 29 18265908027776611014 13726171 33 18197241285145040528 13965767 371 11244760754346974733 14251757 5 18410015394664240668 14790565 3 18051981324670069745 15163728 17 17536022273711435021 16752209 62 18335409218614574603 17349148 13 13830130619855970596 17492 54 18116418277141288557 1813 80 18046347697497626891 19319366 153 17677607571008734842 20775438 99 17123621051694960975 21307412 95 18130516219169014518 21344244 181 18057583530414721415 21781051 124 18260271837410844241 22182313 1 18198332051770632608 22393880 68 18335710459805838734 22849339 104 18411146830762816199 22907989 373 18335418023645327461 23227448 37 17095534984392626493 23559900 14 18341892992277660312 23566358 2 18195244649074582104 3298306 158 18339915996696929823 340366 18 18187651280033725796 350125 39 18334863844315856585 404807 14 14976046925281082853 4058900 60 17900540074081719797 44062 13 18409452487881940958 460360 51 18337665420970055536 59755656 520 18270691866152433801 70251023 43 18049442840273968539 7237137 82 18261399987057565180 7399639 24 17550937526609174600 9709674 26 18199169853935209177 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.2 10.64 3.93 1.56 8.92 2.18 0.48 -0.07 5.04 -4.87 -0.32 0.5 -0.24 1.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1141.371 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 282.8 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 16 12 10 15 13 9 11 2 5 7 3 4 6 8 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 41 1 -0.08 10 -0.15 11 0.12 12 -0.14 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.11 26 -0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.15 39 0.15 4 -0.29 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.12 6 0.15 7 0.28 8 0.62 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 donor 1 3 acceptor 5 1 13 18 23 25 rings 6 11 14 15 19 20 24 rings 6 12 16 17 21 22 26 rings 6 4 5 6 8 9 10 rings 26 0 0 0 0 0 0 0 1 3