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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -2.9595 -4.1298 2.9845 -1.0808 -3.5467 0.0919 0.9822 0.7546 -1.3135 -0.0268 2.4561 2.2453 -2.4269 -2.4345 4.4107 5.2461 -1.7921 6.7455 5.1319 -3.1907 7.3829 6.3396 -2.9729 -1.1866 -4.9174 -4.002 -1.9857 -3.3731 -3.4322 0.6567 0.2337 0.6109 0.9327 0.9166 -0.2121 2.6345 2.3824 2.5768 2.9937 -3.0708 4.9783 4.7267 4.6234 -0.9027 7.0638 7.0372 5.1988 4.194 6.0647 8.3148 7.6252 6.7205 -4.0032 -2.3709 -0.1063 -5.4668 -4.9573 -5.358 -5.0849 -1.4475 -3.3054 -4.1871 -2.8299 -2.8425 4.9242 -4.2652 0.5415 3.3268 0.5804 1.1329 0.5406 0.8351 0.5461 2.6884 0.9361 1.1875 1.3593 2.8456 0.8531 -0.1721 -0.805 0.095 -1.5784 -0.7461 -1.2358 -2.3119 3.5252 -2.0804 1.0336 -1.887 -3.2298 -3.1323 -5.5074 -0.2355 1.3563 0.8495 -0.5531 3.192 2.898 0.8387 2.2754 2.0132 0.4285 3.14 -0.1993 0.8407 1.8662 3.1323 0.909 0.3588 -1.5597 -2.073 -2.8339 -1.4047 -1.2469 -3.0624 3.2258 3.2933 -2.1889 0.361 2.036 1.0297 -1.8165 -4.1716 5.3383 -6.3 -5.6768 -5.5944 -0.7777 -0.0784 0.3795 0.6228 0.1197 0.0518 -1.0684 1.4229 0.0353 -0.185 -0.9318 1.4705 0.1407 0.2758 0.4723 -0.274 0.0052 -0.1865 0.3057 0.0415 -0.574 -0.2683 -0.9851 -0.0304 0.2315 0.0158 -0.055 -0.0365 -0.1399 1.6516 2.2352 -2.0543 -1.0662 0.0473 -1.2461 2.4355 1.4501 -1.1017 -1.7394 1.1197 -1.3376 1.5246 0.1062 1.608 -0.8452 0.8376 1.4006 0.0341 -1.1922 -0.025 -1.6429 0.4316 -1.1988 -1.8705 -0.03 0.8954 0.6597 -0.7686 0.0342 -0.0864 -1.5867 -0.1706 0.7592 -1.059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CDC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.8805 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18197784289397291049 10254770 206 17254548302382666522 10411042 1 18194120948317576055 10595046 47 18334581270117837428 10940486 97 18261402117894601156 11524674 6 17346877827685169254 117089 54 18048607207026528994 11796584 16 18413393116529349006 12107183 9 18125457547239316627 12403259 226 18198620123769500601 12643181 29 18411695461959929930 12788726 201 18260258651296750019 13009979 54 18042134308973685477 13140716 1 18197782305127109673 1361 4 18412547613974350174 13690498 29 18409168839772993694 13782708 43 17703228545810439558 13785724 45 18050006885723800459 14347332 77 18336547213455037358 14420673 8 18341900692473838738 14659021 117 18335134353988048242 14790565 3 17690562983517510600 14844126 61 18408891736909454067 14866123 147 18412832404306851083 14910302 57 18341039788001644528 15042514 8 18410577331553564451 15230672 131 18048316640236587350 15250474 111 18189044327450068754 15320467 1 17834959668525688966 15361156 5 18188786036595369454 15439362 3 17183339518061692861 15484559 13 13707069662682277134 15803439 3 17609181625771161573 15927050 60 18196085543710207119 15968369 26 17037526129638137347 17492 89 17979634864216914611 17980427 26 17259611553006017069 19958102 18 18264483988556638284 20505436 4 17605556539602220352 21307412 95 18341041999962803071 21703447 108 18196359537064742144 23559900 14 18341886424840213192 255183 313 18269012907533722593 335352 9 18411418406430499669 350125 39 18265896852661882361 397830 11 18201144560556392928 4073 2 18411700998478242642 4144715 1 18343299258970351304 44062 13 18413107247611177466 4409770 3 18336261259096722221 463206 1 18047191031738941090 508706 21 18342739585522835374 5104073 3 17988368177633014346 5265222 85 18410583877305107446 563151 74 15481852107360049583 56633871 153 18268721682870609979 59755656 215 18339921506865501519 59755656 520 18265606577128695877 613672 6 17906989005392910747 6437827 68 18340769222373876982 6700243 42 17911839926599453124 70251023 43 17687749754638358011 7970288 3 18123188180123322694 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.12 13.81 5.82 0.93 29.34 3.38 -0.1 8.74 1.45 -11.01 0.89 0.34 -0.44 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1228.148 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 316.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 7 15 9 17 11 12 4 21 14 18 16 19 13 8 10 5 20 1 6 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 26 1 -0.68 10 0.27 11 0.27 12 0.27 13 -0.33 14 0.45 15 0.27 2 -0.36 20 -0.15 23 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.81 4 -0.9 44 0.36 5 0.05 55 0.15 59 0.15 6 0.18 60 0.15 61 0.4 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 cation 5 16 18 19 21 22 rings 5 5 9 13 17 20 rings 6 17 20 24 26 27 28 rings 6 3 6 7 8 11 12 rings 6 4 6 9 10 13 14 rings 29 1 1 0 0 0 0 0 1 1