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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 3.7329 3.9084 -2.9021 -4.966 -1.1837 2.3155 -0.2038 0.0522 -0.8933 -0.1669 1.4809 -0.4491 1.962 0.4777 -1.7411 5.3701 3.4109 4.2254 6.5368 6.6849 -1.5566 2.5035 -2.1106 -3.0525 0.3941 -2.1015 -2.6185 -4.1223 -3.9068 -3.1611 -3.2387 -4.6806 -1.7645 -0.4139 0.6673 -0.5553 1.4923 1.8981 2.4108 5.0704 6.5294 7.0225 7.2666 6.7784 3.5821 4.5819 2.0879 2.284 -3.2513 0.33 1.4332 -0.1483 -1.1089 -2.2946 -2.3977 -5.1307 4.2342 -2.957 -4.1468 -2.2844 -4.0112 -3.4867 -5.6355 -4.0591 -4.2511 -1.8141 2.1195 -3.8601 3.4489 -2.5201 -0.0127 2.6376 -0.8726 -1.6655 -1.9651 -0.7926 0.5343 1.4242 1.5219 1.0341 -0.5829 -0.6397 0.1926 0.1514 -0.5551 2.3688 2.2765 -3.5139 0.5156 3.9011 -4.1699 3.2044 1.3415 2.6661 -5.2568 -5.9141 4.7967 -1.1376 -2.2166 -2.6542 -1.6253 -0.2817 -1.793 1.7659 -1.494 1.2344 -0.2861 -1.4686 0.0534 0.4789 1.101 1.9707 3.3388 -0.5149 4.5767 3.7598 4.3146 -4.5967 -3.4056 4.2264 0.9348 2.6651 -6.0299 -4.8387 -6.3811 -6.6894 -5.179 5.2726 4.8467 5.3607 0.2033 1.6128 1.4966 -0.8455 0.773 0.6092 -0.0972 0.978 1.9077 -0.0983 1.5473 0.5336 0.4182 0.3016 0.2395 -1.499 0.0049 -0.954 -2.0919 -0.7764 -0.1466 1.5649 0.6211 0.2397 -0.4772 -0.7336 -0.5136 -0.1254 -0.494 -0.8073 -2.1782 -1.213 2.3025 2.7237 -0.2616 -1.0628 2.517 1.704 -0.5171 -2.0036 -2.0843 -2.9557 -0.7563 0.1147 -1.7937 -0.4645 2.5312 1.4276 0.5161 0.3792 -0.7776 -1.3312 -0.9166 -1.495 -0.7928 -0.12 2.3487 -0.0561 -0.5677 -2.4415 -2.1848 -2.9504 -1.4596 -2.1136 -0.378 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966E2D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 84.2733 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 56.006 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17900549973686224121 11578080 2 17702101576292782016 12788726 201 18186804724488942586 13540713 4 18129939104904093608 13690498 29 18267884941568184350 13757389 114 18262249845095453477 13911987 19 18189617133841802893 13944108 23 17397539810216042452 14040221 310 18271524304002818718 14114206 34 17677327363084571899 14114211 80 18196664990448506353 14556957 393 17826539909169102894 14790565 3 18119252761645615504 15081414 286 17398676091727946995 15444296 8 18198350743436981943 15484559 13 17981592789382572751 15775530 1 18270107041640443168 15927050 60 18337373973137397010 17539 30 18338519745567819270 19591789 44 18336541599943266209 19958102 18 18051710845489469590 20775438 99 17984387902305968646 21344244 181 18055363430931740630 22182313 1 18199465644480659168 23559900 14 18411421722398946712 24771750 20 17904489502209665751 255183 451 17694229167575743415 3103668 31 18336258055357152903 38695281 34 18118126874865644493 4058900 60 17901394394125846081 4461854 278 18338816550501271179 5171179 24 18125728026619291984 59025328 239 17410192333235563687 613672 6 17687738758952660530 6898599 12 18261689116209628484 70251023 43 17979359981846341354 9658208 31 18411129221539307840 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 620.12 11.03 7.58 1.64 16.45 7.56 0.07 -2.06 6.85 -15.77 3.66 0.78 0.92 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1331.789 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 344.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 32 24 29 33 9 27 26 6 17 16 13 35 19 4 7 20 34 22 30 28 18 11 8 31 5 21 15 3 25 10 23 14 2 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 0.22 11 0.3 12 -0.16 13 0.48 14 -0.33 16 -0.19 17 0.57 18 0.16 19 -0.2 2 -0.68 20 -0.2 21 -0.15 22 0.28 23 0.57 24 -0.15 25 0.26 26 0.06 27 -0.15 28 -0.15 29 0.08 3 -0.57 32 0.28 4 -0.36 40 0.1 41 0.1 42 0.1 43 0.1 44 0.1 49 0.15 5 -0.51 55 0.15 56 0.15 57 0.4 6 -0.66 7 0.05 8 0.16 9 0.22 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 31 hydrophobe 1 4 acceptor 1 7 cation 4 5 8 9 10 rings 5 7 12 14 15 21 rings 6 15 21 24 27 28 29 rings 6 6 8 11 12 13 14 rings 32 1 1 0 0 0 0 0 1 1