73604000 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 8 8 8 8 8 8 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 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 27 28 28 28 11 53 12 54 15 55 20 27 19 27 8 10 17 21 9 15 29 11 12 19 13 14 30 14 31 16 32 20 24 25 33 34 18 35 18 23 36 22 37 38 39 40 23 22 41 42 43 44 45 46 26 47 48 49 50 51 52 56 57 28 58 59 60 1 1 1 1 1 1 1 1 2 2 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 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 8 10 17 21 1 1 8 7 9 15 29 1 1 9 8 11 12 19 1 1 10 7 13 14 30 1 1 11 1 9 14 31 1 1 12 2 9 16 32 1 1 15 3 8 18 35 1 1 16 12 18 23 36 1 1 20 4 22 13 41 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 -1.9802 -3.6342 -0.9631 3.677 -2.7781 5.7778 0.4123 -0.9015 -1.883 1.0533 -1.1358 -2.8545 2.4928 0.0509 -1.7243 -3.7729 1.4765 -2.971 -2.9075 3.4372 0.06 2.8735 -4.0906 3.0667 2.5226 -5.201 4.8939 5.0032 -0.4925 1.2085 -0.755 -2.3442 0.5109 -0.2919 -2.079 -4.6767 1.1662 1.5621 -3.6119 -2.6845 4.3857 -0.3665 -0.6445 0.923 3.5325 2.8586 4.1416 2.9285 2.597 1.7993 2.3285 3.5122 -1.4481 -4.2477 -1.5469 -6.0346 -5.3061 4.9121 5.9807 4.2275 -2.9103 -1.7629 3.1553 0.17 -0.3031 1.003 0.4528 0.7566 -0.4811 -0.8874 -1.7641 -0.5704 -1.2612 -2.0543 2.0702 0.6398 1.5799 1.908 -0.128 -0.0424 0.3904 1.2477 0.5273 -2.44 -1.7313 0.8692 0.7002 0.8661 0.9245 -0.6925 -1.647 -0.5331 -2.9848 -2.2717 2.4149 0.5759 2.4966 1.8285 2.7909 1.9194 -0.2717 -0.5674 1.1766 0.5577 2.0889 1.1945 -2.5608 -2.2813 -3.3944 -2.5325 -0.9336 -2.1301 -3.6615 -1.7048 3.9305 1.3211 0.7096 -0.107 1.2901 1.5497 -0.7067 0.9474 0.654 -0.8699 -2.5655 -0.3904 0.7535 -0.1257 -0.2733 0.2001 -0.6669 0.9371 0.7188 0.2452 0.154 0.7403 0.5688 1.0435 -1.3648 0.5258 2.2551 1.1067 -0.7277 -0.1187 2.1864 -1.3808 -1.1806 -2.666 -1.1365 -0.8744 -1.6904 1.8982 -0.1019 1.2618 -0.8274 1.3554 1.0773 -0.4969 0.9156 2.1019 1.0307 2.555 2.5346 2.9011 0.858 2.1996 0.0626 -1.1938 0.1409 2.3686 2.9016 2.4426 -1.0197 1.6997 0.7141 -0.8542 -2.4482 -3.1551 -2.9128 -3.0203 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04631BA000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 117.7075 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.946 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18272083890258375073 10498660 4 18411696629800124582 10670039 82 18337684022969377732 10759866 29 18186801344655141538 10863032 1 18333726918916774435 10906281 52 18267877086426265137 11578080 2 16951118465758810077 12011746 2 18343862221581268309 12035759 4 18409731785515791844 12236239 1 17967249823966043792 12403814 3 17458060473940876687 12553582 1 18271801341297149752 12596599 1 16916776414055870775 12788726 201 18200311013776634265 13140716 1 18267563832311454499 13224815 77 18186799171148293730 13583140 156 16878506713470790850 14289901 80 16950276295581136539 14787075 74 17896048813156698515 14790565 3 18197790911619410049 14910302 57 15769762551028318605 15183329 4 18188219711198879646 16752209 62 18130217147405122145 16945 1 18271232876616445290 17492 54 18410572877203051597 1813 80 17535738595886194602 19319366 153 18186517692114571106 19862831 5 18059860579781501976 21033650 10 17560809783863838792 22182313 1 17983007040503485490 22393880 68 18270392914441949478 22907989 373 18262231127997203405 23559900 14 18187918418483630770 25147074 1 18195243326292804920 2748010 2 17910939554923870123 2838139 119 16878798248247463412 296302 2 17240484701804396841 350125 39 18337113492166621835 4340502 62 16443070473781658529 474 4 17530972388756179468 6034566 193 16880506897527069268 70251023 43 16555919025998063063 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 541.01 9.67 2.53 1.94 5.08 0.52 0.52 -2.8 4.68 -0.05 -0.35 0.72 -0.18 -1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1160.573 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 294.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 2 3 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.68 11 0.28 12 0.28 15 0.28 16 0.14 19 0.49 2 -0.68 20 0.28 23 -0.12 26 -0.3 27 0.66 28 0.06 3 -0.68 4 -0.43 5 -0.57 53 0.4 54 0.4 55 0.4 56 0.15 57 0.15 6 -0.57 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 3 13 24 25 hydrophobe 6 7 10 13 17 20 22 rings 6 7 8 9 10 11 14 rings 8 8 9 12 15 16 18 19 23 rings 28 9 9 0 0 0 0 0 1 1