70697403 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 44 8 8 8 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 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 14 15 15 16 16 17 17 18 18 18 19 19 19 20 21 21 9 12 14 22 22 5 6 23 24 8 25 26 7 10 9 27 13 28 29 30 31 32 33 12 14 16 15 18 19 17 20 34 21 35 20 36 38 39 40 41 42 43 37 22 44 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 6 4 10 7 27 9 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 38 39 40 41 42 43 44 0.2433 3.7276 3.3888 -4.3912 -4.7444 -2.9686 -2.0412 -3.863 -0.633 -2.6292 1.9498 1.4941 -3.1283 3.2314 2.3207 1.1327 4.0661 -3.023 -2.3094 3.6033 1.6098 2.9636 -4.5671 -5.0804 -4.7378 -5.7782 -2.3362 -3.8548 -0.5076 -0.3798 -2.1376 -1.9931 -3.5359 1.9826 0.1345 5.063 4.2409 -3.6361 -3.3351 -1.9849 -2.311 -1.2721 -2.7047 1.0152 1.8002 -1.2476 -3.5109 1.3254 -0.1517 1.6753 2.1651 -1.0792 2.5632 1.4716 0.2448 1.5486 -2.1134 0.0529 2.6341 -0.9191 1.1252 -2.544 -2.9387 2.4224 -2.1477 -2.3764 1.5847 1.9496 -0.3751 -0.3093 2.3081 -0.8801 3.6243 2.4282 0.505 2.2657 1.4857 3.6537 -0.7832 0.9595 3.2705 -1.9574 -3.589 -2.4621 -2.5285 -2.9903 -3.9587 -3.0255 1.0067 -0.4339 -0.345 0.0348 -0.1823 -0.349 0.4968 0.6077 0.1879 -1.8034 0.2986 0.5062 0.1565 -0.2113 0.202 0.5963 -0.5189 -1.2788 1.113 -0.3095 0.3819 -0.1561 1.0873 -0.5477 -1.2518 0.1499 1.5356 1.6791 0.4322 -0.8678 -1.9506 -2.2043 -2.4189 0.3673 0.9964 -0.9155 -0.5417 -1.9646 -1.3793 -1.6185 2.1282 0.7778 1.1621 0.6055 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436C1BB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.1738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.568 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16328460985433720512 10616163 171 18339926021245310013 10759866 29 18410019844476719180 11552529 35 17916587695217378399 12553582 1 17760926242889575256 12633257 1 18199759046502409763 12788726 201 17632025130947997745 13122387 1 17762054337757197643 13402501 40 18264209282722796331 13533116 47 18343858927642175481 1361 2 16826432026578781339 14251745 187 18264484177603809993 14251757 17 18335983069157647651 14251757 5 18264508203430077598 14363568 33 16747645399771217265 14617045 38 18338244868193319841 14790565 3 17833557064933719348 14931854 50 18336826407777844463 17357779 13 18048025569848477309 17921350 177 18202285788225867958 19591789 44 18051694639913255344 21634736 98 18337955584612760714 21673915 165 18338517572419784517 221490 88 18409174285690947634 23379529 103 18057050099170261782 23559900 14 18339919321075294456 23566358 2 18411424999036305518 3737641 26 18268163104734504971 4280585 95 18049443643823197182 5309563 4 17544479008678115675 59755656 215 18409735088361200500 6287921 2 18042413589064313837 6433294 58 18411139125680826086 9709674 26 18409168800991349843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 435.14 9.28 4.31 1.04 2.65 1.95 -0.25 0.93 -1.36 -0.89 0.03 0.68 0.04 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 901.719 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.8 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 33 7 51 23 32 67 10 30 21 44 16 17 46 24 27 40 63 22 57 29 55 8 9 3 15 58 59 61 53 56 65 43 2 34 52 11 12 50 36 37 41 45 18 13 66 38 26 31 42 47 60 6 39 48 19 5 35 14 28 54 49 25 64 4 68 20 62 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 0.14 11 0.03 12 0.08 13 -0.28 14 0.08 15 -0.15 16 -0.18 17 -0.15 18 0.14 19 0.14 2 -0.23 20 -0.15 21 -0.14 22 0.71 27 0.15 28 0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 4 0.14 44 0.15 5 0.14 6 -0.28 7 -0.29 8 -0.29 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 10 hydrophobe 1 3 acceptor 3 13 18 19 hydrophobe 4 4 5 6 8 hydrophobe 6 11 12 14 15 17 20 rings 6 2 11 14 16 21 22 rings 22 0 0 0 1 1 0 0 1 1