60351229 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 8 8 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 22 22 22 11 15 21 6 9 11 10 12 30 10 14 7 10 23 8 24 25 9 26 27 28 29 13 14 16 15 18 17 22 19 31 20 32 21 33 20 34 35 36 37 38 39 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 6 3 7 10 23 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 34 35 36 37 38 39 -3.5182 -0.8595 -2.0702 1.3205 0.8191 -1.0126 -1.1036 -1.6716 -2.6343 0.372 -2.5831 2.4551 -1.948 2.1169 -1.3485 3.71 3.0752 -1.8192 4.6518 4.342 -1.15 -1.1438 -1.265 -0.152 -1.8196 -0.8664 -2.1593 -2.7555 -3.6216 1.2078 3.9479 2.844 -2.1798 5.6433 5.0948 -0.8255 -2.0512 -0.3245 -0.8966 0.3114 3.2256 -1.1546 -0.7027 -0.8732 -1.4837 -3.0102 -3.4749 -2.3603 -1.0212 0.0984 -0.3239 1.2687 -0.4387 2.3055 0.0966 -0.1192 1.5714 0.4104 0.3051 2.7714 2.5981 -1.0282 -3.4938 -3.26 -3.5379 -4.4518 -2.2409 -2.5189 -0.7388 0.1777 -0.1974 1.0035 0.7425 0.5562 3.4023 3.0282 3.3089 1.6863 -1.2008 0.3848 -0.119 1.3739 -0.7847 0.8538 0.9973 -0.3388 -0.7114 0.4423 -0.4316 0.7036 0.1891 -0.6419 -0.4876 1.1454 -1.6186 1.5657 0.1596 -1.1983 1.632 -1.9146 1.8163 1.2393 1.7908 -1.0805 -0.2804 -1.7922 -0.2632 2.3784 2.1999 -2.6761 2.4113 0.4571 -1.9411 2.4465 -2.3492 -2.0617 -2.4675 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0398E2FD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.6556 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.704 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17548739224828857308 10498660 4 18410570699665052132 11640471 11 17822570512798739176 121448 382 18270389478404945656 12173636 292 18055639408313544641 128993 33 17765450746154943392 13140716 1 18266184018016228992 13149001 5 18050823784165782383 13681431 1 17763467617967438987 13994607 96 17096676294921708524 14081887 123 18340476850864319256 14142880 1 18263370200626875041 14790565 3 18340210687673716673 16945 1 18343024384550667851 17357779 13 17987788747594620007 17492 54 18187912981312983653 19868273 325 18267022932545862111 20465049 17 16763130384307563201 20510252 161 18409729564648519251 20600515 1 18193262203543868945 20715895 44 17318423429427372597 20775438 99 16684543336079019870 20905425 154 17690284132633604877 21524375 3 18120381947180665275 21623110 236 18194970866495386896 21756936 100 16880515599389052764 22956985 138 16604619853752399306 23402539 116 18341040908671863815 23419403 2 17619309501888599837 23557571 272 18271248338883715582 23559900 14 18341889706579959242 238 59 17180234514272074541 3178227 256 18262527004859256427 350125 39 17978798913088134387 394222 165 17534605042025123403 469060 322 17969523626380196553 57527585 21 17416945374755833280 6442390 28 17984447160428557425 81228 2 18338529619660592786 84936 31 16839097223255066723 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 6.34 3.68 1.62 8.24 0.02 0.08 0.15 1.3 -4.22 -0.27 0.12 -0.71 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 943.138 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 59 33 6 14 42 31 47 27 61 15 28 70 21 39 24 22 67 69 50 37 63 66 52 30 38 8 35 45 60 2 29 10 32 13 44 43 57 9 49 68 64 51 72 23 62 3 48 12 65 26 41 17 34 19 58 18 20 5 53 36 40 7 46 71 56 55 25 11 54 16 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.57 10 0.01 11 0.72 12 -0.15 13 -0.09 14 0.23 15 -0.04 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.01 22 0.18 3 -0.66 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 0.03 5 -0.57 6 0.48 9 0.3 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 8 1 1 acceptor 1 2 acceptor 1 4 donor 3 4 5 10 cation 5 2 13 15 18 21 rings 5 3 6 7 8 9 rings 5 4 5 10 12 14 rings 6 12 14 16 17 19 20 rings 22 1 0 1 0 0 0 0 1 1