2263521 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 8 8 7 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 2 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 11 12 12 14 14 14 15 15 16 16 16 17 18 18 19 19 20 20 21 21 22 3 13 13 5 5 8 9 6 12 13 10 11 14 10 23 11 24 25 26 15 27 28 29 30 17 31 17 18 19 32 20 33 21 34 22 35 22 36 37 1 1 2 2 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 5 13 12 27 15 2 1 15 12 31 17 32 16 2 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 -1.2619 1.0074 -2.4565 -3.0603 -2.1078 -0.6616 -4.878 -3.4988 -3.5306 -4.4075 -4.4395 0.1262 -0.1504 -5.8491 1.5735 3.8279 2.3553 4.5046 4.5081 5.8989 5.9025 6.5977 -3.1391 -3.1959 -4.7428 -4.7999 -0.3215 -5.7254 -5.7011 -6.8738 2.064 1.8982 4.0083 3.9806 6.4413 6.4469 7.6834 -3.3701 -2.9316 -2.5764 -0.2131 -1.3225 -1.1935 1.9029 0.3091 0.3225 1.3672 1.3806 -0.1222 -2.5633 3.0348 -0.1868 0.8887 0.9012 -0.2873 2.0531 -0.2992 2.0411 0.8649 -0.1008 -0.0769 1.7645 1.7884 0.8651 3.6766 3.6675 2.6502 -1.1298 1.8826 -1.2107 2.9769 -1.2131 2.9474 0.8559 0.0599 0.1481 0.0123 0.0034 0.0223 0.0407 -0.0322 -1.2133 1.2024 -1.2312 1.1846 -0.0442 0.0947 -0.0514 -0.0076 -0.0537 -0.0941 -0.335 0.2649 -0.2964 0.3033 0.0225 -2.1535 2.1563 -2.1855 2.1254 -0.1248 0.8274 -0.9332 -0.0636 0.1524 -0.2072 -0.6153 0.4874 -0.5211 0.5516 0.0509 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002289E100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410573947120231563 10411042 1 17689717884679043755 105312 117 18409730668433794607 10835480 77 18271519918841806624 11089746 13 17489866060141598624 11405975 8 18337670931903440176 12107183 9 18263353721201097946 12293681 160 17917428679620315785 12390115 104 18411146848158579383 12403259 118 17749402485300499797 12422481 6 17312822641384977636 13073987 5 18335980991042654146 13540713 5 18265874918370000655 14713325 29 18263648518834369499 14790565 3 18267870466968824664 14950920 106 14851896875717292261 15042514 8 17903924705363070579 15183329 4 18342175545011255912 17093844 174 18339640148649356552 17844677 252 18193844962514479704 18608769 82 18341333396709462995 19784866 34 18411699846867818267 20281389 69 18335701663217385864 20621476 66 18410578379093418724 20715895 44 18412545379978939208 21236236 1 18339922726916009191 21279426 13 18271535221530285238 21421861 104 17822838798732776738 21756936 100 18342736330163925663 22950370 63 8718827604404112284 23402539 116 18201999936846260868 23559900 14 18273218625667085408 270888 7 18339078173548730569 2838139 119 18343298150151038797 293599 30 18409167697110979520 314194 84 8430301442286676944 350125 39 18339081605216654531 4073 2 18188775084724261634 4214541 1 18339080518526293594 474 4 18268144250371316659 5104073 3 18186236221300770818 5283173 99 18341893047711191696 5385378 56 18263084314375379555 56616090 46 18410862049056659966 59124914 9 18411135801365765208 59755656 215 18340493253681961604 59755656 520 18411695491866166439 6327066 14 18335978697377293221 6328613 192 18337115670052995564 7226269 152 18202568371473036496 7288768 16 18113904819324501019 77188 2 17257092000736357703 9981440 41 18335145289064493707 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.03 15.66 3.27 0.9 13.76 1.8 0.02 -14.34 0.21 -2.5 -0.2 -1.01 -0.24 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 950.343 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.09 10 -0.15 11 -0.15 12 -0.15 13 0.71 14 0.14 15 -0.15 16 0.03 17 -0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.51 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 0.09 5 0.35 6 0.03 7 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 5 1 3 5 6 13 rings 6 16 18 19 20 21 22 rings 6 4 7 8 9 10 11 rings 22 0 0 0 2 2 0 0 1 1