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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 -0.0422 4.5392 -8.923 -0.8027 -3.3003 6.2576 0.5547 -1.55 1.5384 -3.465 0.4189 1.1605 0.3356 -0.9115 1.2472 0.6107 -0.832 2.5964 1.598 2.7555 -1.0565 -2.8269 3.708 1.9352 3.9709 4.9283 5.0569 1.0824 3.103 -4.8593 3.4178 1.3972 2.565 -5.7579 -5.3337 6.3254 -7.1306 -6.7064 -7.6048 2.2524 0.8528 -0.6336 1.105 -0.7229 -1.556 -1.2093 1.2438 2.5153 1.3569 -0.4051 -2.0971 3.6412 4.0041 5.7808 -2.8903 -0.9568 3.7781 0.733 2.8105 -5.4502 -4.6443 7.3506 5.669 6.1375 -7.8311 -7.0761 -4.9336 -5.2455 -0.5718 4.7134 2.7116 3.5639 -1.8799 1.5772 3.6342 0.4114 0.1305 -1.142 -0.6088 0.3359 1.4468 2.6374 2.8509 1.7147 -2.6252 3.1024 3.3222 1.6436 0.9534 -3.9026 3.7511 1.5908 2.9685 -5.0028 -3.9846 0.1601 -5.1667 -6.1851 -6.267 1.2163 -1.1433 4.9785 0.969 -1.3906 -0.3344 -1.0726 -1.5158 -0.5457 -0.3246 0.4842 -0.5408 3.6174 -2.9003 -2.0482 4.6189 2.8075 3.1623 -0.1203 4.8268 0.9946 -0.4172 4.9939 -3.1367 -7.0414 -7.1873 2.2446 -1.9753 5.2826 5.4999 5.2716 1.7897 -2.4052 1.2231 -1.7481 0.2795 -2.2168 0.557 0.9703 0.4483 -0.4495 -0.2985 0.2952 -0.1962 -0.6788 1.1653 -0.9519 -0.1489 -0.411 -0.7214 0.1942 1.1306 0.074 -2.1564 0.1603 0.6122 0.4085 0.325 0.8674 0.7215 0.4968 -0.3499 0.2909 -1.02 -0.1732 -0.9315 0.1392 0.4387 0.8029 0.1348 0.4343 0.2824 -0.7015 -1.6629 1.672 1.8956 -2.0229 -0.8815 -0.0325 2.1343 1.3099 -0.4377 -2.8712 -2.459 0.7452 0.2045 1.1841 0.4028 -3.135 -0.4273 -0.1043 -1.4533 -0.0057 0.5578 1.0386 1.5079 -0.2357 0.0111 0.5494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03966DAA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 117.7154 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 71.232 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18271516542606979407 10050765 1 18267867182142386657 10169797 241 18115036199388905827 10622 236 15319699865671954590 10653451 467 18335707135216795746 11135926 11 18337380652307004933 11297750 10 17973727974272475093 11719270 70 18336825394281710713 11763715 3 17547877165232760078 12107183 9 17113826748223663538 12202916 173 17895185671360367153 12633046 712 17904197036432432269 13690498 29 17610916586442648743 13692114 37 18051684740182651323 15297060 5 18127695048362224177 15420108 30 18193264419800326354 15927050 60 18342175630616047687 15968369 26 18187377561762826023 16114785 44 17553750060230788938 16728300 4 17388784584524399328 17909252 39 18264776445522417034 18393751 57 18267574879046740064 19319366 153 18272928366627920009 20028762 73 18267302212957678455 20505436 4 17917709162659982525 20775438 99 17612267959205828501 21133410 32 16231451830097270827 21703447 108 18263638468573369195 22224240 67 18267862955404021953 22956985 138 18191866730405193422 23559900 14 18193831536546880841 24180151 214 17916880134907882945 25019877 29 18263921201939101180 255183 451 18197500628112869327 32027 91 18049438150622894077 4017518 198 18267594683572750660 4403749 210 18049439545923114033 4461854 278 18048611605452367979 4516262 110 18339631348367005165 5171179 24 18120938308690989377 6673363 416 17765730023290866294 6700243 42 16836587665580847334 6703917 75 18268440199177630272 70251023 43 18191875530935484627 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 743.25 15.49 10.23 1.22 32.13 16.97 -0.5 -9.21 4.46 -19.27 -2.56 -0.52 -0.27 3.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1644.851 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 401.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 101 68 112 12 92 63 33 56 104 10 113 42 30 107 116 91 80 66 120 47 23 102 52 89 93 76 94 58 87 108 48 126 41 67 62 21 106 105 57 85 127 37 72 125 16 82 51 46 110 103 74 26 22 115 39 95 121 60 86 4 83 34 128 111 44 96 32 17 100 118 6 55 73 130 119 9 35 90 18 65 124 24 27 75 122 28 20 38 131 98 19 97 40 7 109 81 69 2 88 117 71 84 64 43 54 45 36 13 123 129 78 25 29 59 77 49 114 11 15 31 79 5 53 3 70 61 8 14 50 99 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.19 10 -0.55 11 0.16 12 0.21 13 0.21 14 0.3 15 -0.16 16 -0.33 17 0.48 19 0.41 2 -0.19 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 0.19 29 -0.15 3 -0.19 30 0.12 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.68 49 0.27 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.69 8 -0.66 9 0.03 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 14 1 10 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 1 9 donor 4 7 11 12 13 rings 5 9 15 16 18 20 rings 6 18 20 23 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 8 11 14 15 16 17 rings 39 1 1 0 0 0 0 0 1 2