60187438 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 9 8 8 8 8 7 7 7 7 7 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 34 34 34 33 12 14 17 49 19 32 34 11 19 46 9 18 20 19 22 51 10 21 13 14 35 15 16 36 15 37 38 17 39 40 41 18 42 43 44 45 47 48 21 50 23 24 25 26 27 28 52 29 53 30 54 31 55 33 56 33 57 32 58 32 59 60 61 62 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 11 6 14 13 35 2 1 12 2 16 15 36 2 1 14 2 11 17 39 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 -10.46 -0.0879 0.595 -4.0878 8.1361 -2.7663 3.0454 -5.0368 3.837 4.8502 -1.4985 0.3325 -1.1862 -0.3513 -0.7693 0.6627 -0.6341 1.7942 -3.9892 3.5282 4.6761 -6.4206 5.5611 -7.3311 -6.8748 5.0665 6.9208 -8.6957 -8.2394 5.9314 7.7858 7.2911 -9.1498 7.5644 -1.5962 1.2185 -0.3631 -2.0449 0.5635 -1.6476 -0.4328 -0.2166 0.9454 -1.2785 -1.0929 -2.7727 2.0808 1.5438 0.3918 3.0307 -4.7823 -6.9905 -6.2329 4.0104 7.3292 -9.4049 -8.5947 5.4809 8.8442 8.3784 7.1362 6.8424 -1.0584 1.0734 -1.2112 -1.4763 -3.0954 -0.0276 2.5931 0.022 3.2465 2.4394 -0.4519 1.7921 0.3462 -0.3078 1.7786 3.2155 -1.0042 3.2399 -0.5835 1.3527 1.2753 -0.2535 0.1563 0.4555 -1.2343 -1.1345 0.354 0.184 -1.506 -2.2274 -0.7389 -2.0296 -0.7968 -4.3872 -1.5099 1.3034 -0.1441 0.3588 -0.7399 2.3218 2.2877 3.6894 3.8103 -0.3986 -1.9848 0.7584 4.2649 2.7006 -1.6582 0.6765 0.7488 1.2222 -1.8244 -1.3229 1.3512 0.7356 -2.2695 -3.2023 -0.5788 -5.1159 -4.4859 -4.6344 0.1069 -0.7026 -2.429 1.2551 0.2176 0.0313 -0.4563 -0.2827 0.4097 0.704 0.584 0.4615 1.8526 -0.4301 1.5223 0.034 -1.7567 -0.9931 0.4168 -0.7399 0.0082 -0.1831 0.0602 -0.9667 0.6985 -0.1273 0.3006 -0.8685 0.7969 -0.0742 0.3538 0.1664 0.0134 0.0164 0.8576 0.8831 2.388 2.5341 -0.0008 1.1513 2.4325 -0.419 0.9108 -2.402 -1.5956 -0.6116 -1.2518 -1.9126 -3.2683 -1.4214 -0.9469 -1.6578 1.3371 -0.3053 0.4464 -1.4784 1.4828 -0.2259 0.5406 0.0896 -0.9869 0.8021 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396632E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.1223 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.877 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10055352 69 8718527424750044387 10066227 49 18410575093838848963 10258705 36 18042416875406061307 10533779 47 18262531376892929507 11374522 155 11311472728772170322 11374522 175 18336262341196924467 117089 54 18195253214030992470 11719270 70 17917999403686140583 11828042 163 18048878495010480021 12133447 93 16588291771261991085 12592606 108 18409167692652404139 13811026 1 18408322176753119065 14202775 3 18261115232045626507 14216079 64 18409448077319338242 14617042 71 9367342652264029547 15183329 4 17749105599780996049 15475509 8 16153706539822873405 15840311 113 17968377952718619301 16664035 1 18413669132460611256 18393751 57 12463565163093682584 19301676 85 18334299742911326274 19301679 30 18269557148688190790 19304671 126 14201697376804044478 19315958 150 18339640174282744352 19841028 212 18408601453445689674 21133410 58 18335701684523807018 21781055 127 15936689273625289981 3103668 31 17749660788966462741 4149490 64 18340492270314597379 4561138 5 17988363788325099304 474113 269 18411983529183646318 57634706 280 12103846756806329540 59682541 35 12319734787041272893 6081469 158 18186519878305379510 6204607 403 7925625639782951991 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 644.05 30.31 3.66 1.26 39.17 0.16 0.2 -25.14 -1 -9.92 -0.02 0.82 0.01 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1372.201 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 358.2 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 5 31 35 32 30 12 14 38 28 27 13 15 29 19 26 11 17 24 2 36 20 9 8 21 37 18 16 34 7 10 33 23 25 6 3 22 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.19 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 33 rings 6 23 26 27 30 31 32 rings 34 3 3 0 0 0 0 0 1 3