60183474 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 8 8 8 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 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 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 27 28 29 29 30 31 31 31 10 13 48 28 31 6 8 10 17 7 13 32 8 14 33 17 34 10 11 12 35 15 36 37 16 38 39 40 41 18 19 16 42 43 44 45 20 46 21 47 22 49 22 50 23 24 25 26 27 28 51 29 52 30 30 53 54 55 56 57 2 1 1 1 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 1 1 1 2 1 2 1 1 1 1 1 1 6 4 7 13 32 1 1 7 6 14 8 33 2 1 8 4 7 17 34 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 6.158 2.9402 -8.774 4.2013 2.1991 3.2771 2.4173 3.2788 6.0176 5.481 6.7498 7.0505 3.944 0.8975 8.1562 8.3962 2.6799 0.299 0.1202 -1.0768 -1.2557 -1.8542 -3.2637 -4.4488 -5.8599 -6.6382 -6.4577 -8.0142 -7.8337 -8.6121 -10.1746 2.8944 2.6055 3.6959 5.2254 6.8005 6.2463 6.9623 6.9496 4.5291 4.6019 8.187 8.9024 8.65 9.2051 0.8591 0.5773 3.3953 -1.5301 -1.8482 -6.1809 -5.8645 -8.2984 -9.6743 -10.6231 -10.3808 -10.6432 -1.1007 -3.6529 1.5645 -0.3889 2.2212 -1.5044 -0.6884 0.5363 1.1714 -0.215 1.2828 1.4995 -2.7534 -0.5921 1.7696 1.2745 1.4709 -1.3424 0.2454 -1.2553 0.3324 -0.4177 -0.3289 -0.2543 -0.1654 0.6673 -0.9123 0.7532 -0.8264 0.0064 1.6032 -1.6397 -1.0039 1.0149 1.919 0.3173 1.9834 2.5581 0.9161 -3.2502 -2.5412 2.8655 1.3945 0.2082 1.8167 -2.0223 0.8324 -4.4472 -1.8499 0.9895 1.2533 -1.566 -1.4084 0.0253 2.2976 2 0.6269 1.0167 -0.9145 -1.0092 0.0494 1.0912 0.0666 -0.9064 -0.5772 0.3112 0.497 -1.0308 1.3905 -0.4618 -0.6711 -0.6988 0.7159 0.3483 0.3411 -1.4712 0.5531 -1.2591 -0.2468 -0.0298 0.1525 0.3693 -0.4348 1.3845 -0.2237 1.5955 0.7915 -0.7391 1.0839 -1.9478 -1.4707 0.378 -1.5488 -1.7057 1.6671 2.3111 0.3187 -1.3122 -0.724 -1.4051 0.7097 1.2138 0.9725 -2.2633 -1.2423 1.3429 -1.8913 -1.2293 2.0195 2.3862 1.0101 -1.4572 0.2607 -0.9032 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039653B200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.6953 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18334857225396752379 10162869 55 18342731966762100407 10165383 225 18412265069407494132 10299344 5 12612755709796319481 106641 1 17313104193808417708 11181472 205 17345485786441185961 11315181 36 17489588970859129971 11409948 35 18340773634096899662 11578821 258 18412826898080318649 12838862 33 18059564811233011744 13383665 225 17969242061425918644 14118638 360 17774729666689356265 14150022 121 18113897131455445621 14251764 18 18260829327669521743 15183329 4 16773798095966268961 15247644 1 11530478934891490289 15461852 350 18202279239334255407 15510794 2 18260269634108867715 1577012 14 18131345327934779191 15840311 113 17749395906022721068 1754911 235 16559032697046846289 1818759 1 12035445021471279817 18335252 114 16773797021802913184 18608769 82 18187363251005310821 19315958 150 18410579466021032887 19841028 212 16660916678465359826 20157964 124 18343867692800138102 20505436 4 17632855348115778110 21792934 111 17822287955368983484 22224240 67 18335138717237158922 23576562 1 15768912710788134313 24771293 8 18259703428053083279 249057 3 17418372532447726693 4073 2 18334299785950435667 4516262 110 18060416932971131404 4874694 18 18260264153867878067 5758199 1 18273216421510547246 59682541 35 18186804712051738065 636775 72 18335137533103312101 636775 8 14405176306329428805 70251023 43 17701273425933308998 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 610.4 31.45 2.23 1.26 44.26 1.23 0.09 -16.92 4.48 -3 -0.29 0.18 -0.09 2.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1314.444 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 24 34 27 29 30 25 28 12 44 40 46 10 23 43 9 20 45 39 38 22 21 33 15 36 26 3 18 11 32 6 31 35 7 16 13 2 17 41 37 8 19 4 14 5 42 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.57 10 0.57 13 0.28 14 -0.11 17 0.38 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.07 23 -0.07 24 -0.07 25 0.07 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.36 30 -0.15 31 0.28 4 -0.51 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 0.22 7 0.11 8 0.41 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 14 18 19 20 21 22 rings 6 25 26 27 28 29 30 rings 31 3 3 0 0 0 0 0 1 1