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19 20 42 3 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 5.5766 -3.7074 3.4067 1.3555 -4.0784 -1.1814 3.5393 -5.1379 -6.4053 -5.6176 0.0766 -4.6446 -2.3824 -1.0558 -7.0367 -6.5316 1.7558 0.1079 -2.265 -3.456 -3.8996 2.6889 1.4487 2.5444 0.5809 2.911 -3.4975 -2.6607 4.925 5.9349 5.2509 7.271 6.5869 7.597 -6.2283 -7.1093 -6.2273 -4.8332 -0.1136 -4.0327 -5.5165 -2.6575 -0.9157 -1.1788 -8.1296 -6.7207 -7.3563 -5.9735 -3.7864 0.8794 0.3659 -3.2054 -2.0949 -4.5598 2.0953 3.3112 0.8895 1.1404 -1.383 3.413 2.9144 1.9209 -0.128 0.9716 0.0454 -2.8097 -3.0009 -4.3769 -1.9743 -2.8783 -2.115 4.4769 8.0701 6.8408 8.6372 1.7719 0.9336 0.2622 1.2213 0.1146 3.9107 -0.4369 -0.8226 -0.0757 -1.5524 1.9245 -1.7874 1.7678 1.006 0.3998 -0.5507 0.4525 3.2169 3.0676 0.9119 -3.0056 -0.7382 0.4493 1.4292 -0.1269 0.1107 -3.9431 -2.6096 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NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.5142 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18334571391170661538 11135609 12 18335421283451775414 11135609 99 18408044022556612702 11456790 92 18337971060408505579 11796584 16 17967528012855033659 11828532 37 18263651834892136595 12128747 34 18200032829151112638 12202916 173 18272930506144503167 12522641 126 18264492961451104196 12643181 29 18259981583046746483 12760667 363 18412261727564358517 12838863 1 18130216138885023271 13782708 43 17847061052223831838 13811026 1 18410288146904848635 14068700 675 18186801361840545372 14394314 77 18339929204191084345 1454969 45 18130787897309758228 14705955 166 17345763962846662505 15001296 14 18041555948740994034 15183329 4 13334736816934376252 15352257 5 18343019969862598058 15392192 29 18340219539484385675 15728490 51 18335424599762483678 15911013 46 18334013870299066938 17492 89 18050289473128604883 19611394 137 18272652329755033040 21223535 225 15285901590501658039 21424621 283 8358260366682368124 21458453 9 17846209020785260562 21756936 100 11599712970083510877 21781051 124 17489035869102319078 23559900 14 18338792450764682745 249057 3 17530682122076353359 24983565 74 17396410625577610602 25025965 108 17843944992894833374 3004659 81 18040431109812366441 32027 91 18339079397466223505 3383291 50 18410014377717477507 339767 52 18335983142404349367 4394409 98 18187076227347741239 6009941 240 18040996267126433035 613672 6 18342752827117648095 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 669.91 19.54 3.7 1.71 8.58 0.13 0.53 11.67 1 -2.1 -1.27 -0.67 0.01 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1398.135 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 380.4 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 275 470 402 444 294 343 557 306 568 481 152 571 582 495 225 409 445 611 564 373 265 166 465 447 461 435 617 336 279 68 192 289 399 72 511 257 120 342 47 390 237 580 243 485 216 615 376 176 350 31 493 546 67 321 338 193 285 592 80 273 144 544 292 45 589 542 63 84 454 50 18 536 36 604 573 563 499 362 54 358 356 270 386 147 439 230 329 539 66 319 111 286 161 110 99 251 388 594 76 518 302 301 486 96 325 163 167 412 366 599 488 384 496 460 107 146 79 241 105 205 71 123 469 288 182 451 395 375 52 198 318 73 219 209 145 250 268 112 142 83 51 153 348 21 255 233 442 601 455 128 200 37 547 133 471 55 242 92 48 113 102 550 118 155 169 438 56 509 150 78 40 127 502 528 282 65 35 19 297 413 39 199 58 262 134 189 57 10 378 14 313 24 244 17 85 75 12 501 157 283 201 304 98 125 16 554 175 194 62 137 109 82 25 22 535 29 226 49 100 132 13 103 64 5 108 143 41 32 180 101 9 122 87 23 42 235 149 271 15 77 20 38 11 136 60 2 4 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.18 11 0.27 13 0.06 17 0.27 18 0.27 19 0.27 2 -0.57 20 0.57 22 0.3 23 0.33 26 0.57 29 0.12 3 -0.57 30 0.18 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.81 49 0.37 5 -0.73 59 0.36 6 -0.9 7 -0.48 72 0.15 73 0.15 74 0.15 75 0.15 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 cation 1 6 donor 3 17 24 25 hydrophobe 3 21 27 28 hydrophobe 5 8 9 10 15 16 rings 6 29 30 31 32 33 34 rings 6 4 7 17 22 23 26 rings 6 6 11 13 14 18 19 rings 34 2 0 2 0 0 0 0 1 4