645818 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 16 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 11 12 13 13 15 15 15 16 16 17 18 19 19 20 20 21 22 22 22 18 21 11 22 10 14 7 12 23 14 15 29 8 11 10 13 10 12 14 16 24 17 25 18 26 27 17 28 30 19 20 31 21 32 33 34 35 36 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 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 5.4513 -5.0944 0.3158 1.7119 -2.3574 2.0529 -2.8396 -1.9465 -0.0798 -0.4973 -4.1999 -1.0271 -2.407 1.3046 3.4455 -4.6605 -3.7669 4.3593 4.4396 5.4318 6.0587 -5.695 -2.9952 -0.8174 -1.7275 3.6234 3.6208 -5.7176 1.6224 -4.1319 3.8277 5.6736 6.8444 -4.9341 -6.3532 -6.2948 -0.8885 -0.8814 1.4434 -2.2932 -1.4865 -0.5488 -0.1793 0.8697 -0.8611 0.5623 0.1088 -1.7674 2.1816 -1.3173 -0.8065 1.4195 2.4518 -0.034 1.3194 1.6776 0.573 -1.5431 -2.2417 -2.8231 2.999 -1.8863 -0.5005 1.6442 0.2335 3.4694 2.0297 2.6937 0.5545 -2.0059 -2.3275 -0.8388 -0.5419 -0.6503 0.4733 -0.4454 -0.3573 1.0629 -0.2226 0.0668 0.0627 0.2239 -0.3708 -0.2121 0.206 0.1866 1.3513 -0.2323 0.0553 0.4445 0.2958 -0.6619 -1.1952 0.4606 -0.5701 -0.3419 0.4295 1.2921 2.389 -0.3478 1.5466 0.1618 0.837 -0.9453 -1.9373 1.0969 0.077 1.0458 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DABA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.8544 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18341613698869951464 10591671 39 18335428996828066446 10670039 82 18409169879503375684 10730089 173 18412263935072111980 10906281 52 18128817435772366589 11488393 25 17201936833631941878 11796584 16 9583520919119134836 12107183 9 17613988599986080040 12236239 1 18113336401571886198 12390115 104 18059864905072350641 12403259 415 17989479736385663968 12596602 18 17603300453758742011 12916748 109 18411419535911640970 13533116 47 16660915583428098898 14528608 73 18407759235896248956 14787075 74 18407757045283495819 14790565 3 18410576175711788456 14840074 17 17385733508302412356 15183329 4 17632303341638149640 15196674 1 18411416181041055336 15575132 122 18113615647134036517 15961568 22 18187368705666921212 17980427 23 18113625569114671021 19784866 140 16200154261908654762 20567600 234 15430327970137298948 21267235 1 18340208587539528107 221357 26 18202563999359670768 2297311 6 18202568388631455401 23366157 5 17975130937787167826 23557571 272 18202289095207922558 23559900 14 17912355438301569546 245318 6 17460052879453238316 3004659 81 18410576150943797762 34797466 226 17846224409938184908 350125 39 18411418423716039089 4325135 7 18334576854094664231 474 4 17603309280264616476 5104073 3 18339635638221741251 53794403 172 18046068417935760612 542803 24 18186801361792578578 543368 44 18261673770038421180 54446538 1 18335419071860011692 633830 44 18186237330040603418 9862886 166 16878512353512054187 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 429.03 14.35 2.33 0.91 7.52 0.43 0.07 2.21 -2.68 -1.36 -0.06 0.84 -0.07 -0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 921.645 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 238.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 17 5 43 42 33 34 9 40 41 12 27 19 7 31 36 30 11 35 38 15 13 18 26 45 10 29 28 14 16 8 37 4 20 2 24 39 21 3 6 44 32 22 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.08 10 0.47 11 0.08 12 -0.05 13 -0.15 14 0.62 15 0.48 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.11 22 0.28 23 0.4 24 0.15 25 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.6 6 -0.73 7 0.1 8 0.09 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 donor 5 1 18 19 20 21 rings 6 5 7 8 9 10 12 rings 6 7 8 11 13 16 17 rings 22 0 0 0 0 0 0 0 1 7