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8 17 23 49 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 1.6666 5.9715 -3.2151 1.8803 1.4088 0.2498 -7.8279 -0.5574 0.4375 -4.2164 1.7427 -1.2628 -1.324 -0.6447 -0.3763 -2.6508 -2.8973 -1.9183 0.0037 0.6514 -3.8823 -4.8412 -2.1615 0.4784 -4.2849 -6.1721 3.0544 -5.6119 -6.5417 3.3775 3.8259 2.8228 4.4723 4.9206 5.244 4.0298 2.6795 -8.7328 6.4146 5.0936 3.7433 4.9503 -2.0752 -1.6489 -0.465 -1.3647 -0.659 0.6642 -2.0226 -0.1534 0.7634 1.4435 0.9434 -4.6632 -1.2731 -2.4261 -3.5795 -6.8442 -5.9101 1.9467 -3.3502 2.7888 3.5936 4.7156 5.5183 4.1544 1.7619 -8.8627 -8.4405 -9.709 7.2379 6.7747 6.1422 6.0355 3.6311 -3.9968 3.659 3.6575 -4.1234 -5.1587 3.9167 -0.9857 1.8321 -2.8353 1.6591 2.1498 -0.5503 -1.9428 -0.7045 0.3921 0.0721 1.3804 2.378 -2.6957 -1.5141 -0.4406 0.5699 2.7156 2.7304 -1.655 0.4173 -3.1452 -1.8217 -0.8004 -3.3057 -2.3096 2.5354 -2.6308 -1.6346 -1.7952 1.8387 3.6119 0.0987 -1.0735 2.2184 3.9917 3.295 -2.5743 -1.8418 0.2802 -1.2087 0.2857 0.0832 3.2927 -3.6833 -2.1748 -0.9528 -1.6576 2.5451 3.1766 1.8325 -2.4652 1.254 -2.7619 1.3611 3.8624 -3.9484 -2.1692 -2.7625 -0.9952 1.0141 4.1753 0.3286 0.9785 -0.2232 -1.7727 -0.2847 -0.5955 1.68 4.8258 -0.6192 -2.6583 2.7774 -2.0444 0.2033 0.4161 -1.4588 1.019 -0.3401 0.4935 0.5955 0.4441 1.128 -0.9705 1.3356 0.3317 0.7101 1.2317 1.0784 -0.9944 -0.1994 -0.0661 2.7016 0.6662 -0.7983 -0.4737 0.0625 -1.2121 -1.0473 1.41 -0.7451 -0.2351 1.9497 -0.2053 1.1421 -0.1782 -1.1106 -1.2622 1.7193 -0.9964 -1.9289 -1.8718 0.6433 2.1716 -1.4204 -1.6292 2.3916 1.2811 0.6341 1.5241 1.668 -0.4927 -2.0401 0.686 3.1467 3.2935 -0.9556 -0.3293 -1.6696 1.198 3.7182 2.0583 -1.7968 3.0007 -0.849 0.5157 -1.2225 -0.1991 -1.8456 -1.6396 1.8967 1.0503 2.6664 -0.9485 -2.6154 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039660DE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 111.0571 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.319 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 17760937633143396625 10675989 125 18197775716104354953 11017883 126 17968657241652298788 11135609 187 18337107994255159029 11227688 84 17911506912579887063 11285246 1 16833457871108471423 11763715 3 17615144190918301158 12788726 201 18059305351873707384 12977781 61 17168721841555221091 13165054 235 18269257007087169828 13383668 262 17315345080110724819 13540713 5 18200607878053741721 13560911 43 18114175303242556544 1361 2 18411133632734445306 140371 6 18341054016949214859 14068700 675 18340765923902018104 14117953 113 18408042927608802316 14784336 7 18201719578292438233 15082195 135 18340776961694338118 15444296 7 18201425995981975870 20764821 26 18339099137104000880 21792938 131 18270673281855278851 23559900 14 18270663313262746667 24771293 8 18270956852411961650 24771750 20 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30 133 61 37 99 33 48 46 21 145 25 120 107 44 49 93 79 15 66 10 77 38 152 32 4 9 127 22 43 28 41 8 82 2 86 64 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 1.45 10 0.03 11 -0.55 12 0.18 15 0.3 16 -0.18 17 -0.33 18 0.48 19 0.36 2 -0.19 20 0.36 22 -0.15 23 0.28 24 0.69 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.12 33 -0.15 34 -0.15 35 -0.14 36 -0.15 37 -0.15 38 0.28 39 0.14 4 -0.65 40 -0.15 41 -0.15 42 0.19 5 -0.65 54 0.27 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.37 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 74 0.15 75 0.15 8 -0.66 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 10 16 17 21 22 rings 6 21 22 25 26 28 29 rings 6 27 30 31 33 34 35 rings 6 32 36 37 40 41 42 rings 6 8 12 15 16 17 18 rings 6 9 12 13 14 19 20 rings 42 1 1 0 0 0 0 0 1 2