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15 16 39 1 1 19 1 18 21 55 3 1 27 3 29 25 66 2 1 11 6 14 17 52 20 2 1 20 17 56 22 25 26 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 5.7812 7.8258 -7.0416 0.6792 1.9942 -0.2511 1.5427 0.0534 0.7597 3.11 -1.6636 0.2195 -0.4679 -1.7777 4.332 3.4665 -2.7573 4.8738 6.1176 -4.0996 6.6775 -5.195 5.6764 7.1658 -6.5885 -5.132 -7.4747 -6.0052 -7.439 -4.3823 2.3436 0.0986 1.6621 2.1239 -0.5497 -0.1428 0.8588 1.6343 2.7894 0.1813 -0.7777 0.887 -0.5829 -0.2727 -2.5359 -2.0733 5.131 4.073 4.3991 3.6318 2.7202 -2.5881 4.1025 5.1176 6.9079 -4.2478 4.9508 6.1375 5.3772 4.78 6.3411 7.8843 7.6908 -6.5441 -7.0492 -8.506 8.4755 -5.5658 -6.0362 -7.9312 -7.994 -4.3687 -3.8006 -6.0941 -1.8677 -2.2976 -0.9461 1.5663 0.7795 0.3943 -0.4955 -0.6842 2.5914 1.5216 0.8561 2.2929 2.5687 2.1687 0.5962 2.8029 0.1833 0.0217 -0.8533 0.6417 -1.5261 -0.0314 -2.4957 -0.5195 0.4578 -1.2979 -0.641 -2.3954 -1.916 -1.4758 0.4728 -0.0123 -0.4061 -1.3655 -0.5588 -1.6895 3.6106 2.4129 1.8111 1.6226 2.7292 3.1186 3.5506 1.8605 2.1087 2.9661 1.1626 -0.2167 3.2207 2.6271 3.5874 -0.7809 -0.5967 0.8333 -0.2528 1.5798 -2.2884 -3.014 -3.2852 -1.9889 0.0563 0.1812 -1.0285 1.3013 0.8283 -0.2806 -1.6913 -2.7616 -3.2561 -1.7291 -2.7152 -2.4325 -0.6796 -1.1588 1.2725 -0.5731 -2.1028 0.2776 0.5122 -0.1227 1.2548 0.9218 -0.8784 1.2337 -0.369 1.5683 -1.8098 -1.1178 1.4163 0.4725 0.0177 0.0979 0.3202 -0.2406 -0.9582 0.1463 -1.5934 -2.0037 -0.1801 0.8689 -0.7786 0.3127 0.0666 1.9681 -0.4831 -1.0863 2.3406 0.9307 1.8286 0.5338 -0.4876 -1.5131 2.2421 2.4328 1.4602 1.8325 -2.2843 -2.6267 -1.907 -0.426 1.9122 2.1043 0.8709 -0.5942 0.6021 0.4766 -0.3664 -0.5939 0.7866 -0.7649 0.9929 -2.4432 -0.8962 -1.9618 -2.4344 -1.5632 -2.8204 -0.8803 0.7449 -0.8559 -0.1778 -0.6238 0.9924 1.0293 -0.4386 2.4812 2.4213 -2.0834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00622DCD00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.9883 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.896 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13039182636611098258 10319688 67 12247671660689744924 10669705 162 18270394989164355037 10692045 39 13398642615053888356 11393246 34 18411702067276440919 11456790 92 9439130806509120942 11672396 43 18267590281501096579 117089 54 17914627047143137398 12107183 9 12823002119910073858 12422481 6 18060136574026814535 131258 43 18336562593939445596 13533116 47 18131067181905863088 13617811 41 17458062664780548516 13673619 4 18341894078387427960 13782708 43 18341890792304449001 14028597 1 14548747174622391358 14117953 113 18187917401267153199 14251764 30 18413389847357298402 14556957 393 15719679753349079494 14767858 380 16950285091958943354 14904525 67 11026334145264000959 14955137 171 18341894125357852561 15131766 46 16627686327059652784 15183329 4 17822013098979327146 15352257 5 18343585148403100566 15361156 5 17530966895740953579 15510800 12 18410301332618484467 16994733 274 12324233954236079343 173720 79 14476962298095990080 18222031 100 17894907451367778409 2026 5 18272934873361845614 20554085 129 9079114436633426820 21267235 1 18186522133769533697 21315759 40 17060337461577988635 21424621 283 9943811092621677389 21585481 104 15430869908847451390 21682296 61 18343588421178209787 21792934 111 11815630656856461417 23522609 53 17605289375820692404 23559900 14 18042115635284505529 23569943 247 18196937677727438370 23576562 1 16443918309501749775 3004659 81 17240478143785156433 335352 9 17894907426694596949 4107672 100 17676764254729083557 4340502 62 15626225740354701173 437815 12 18412547612960831497 439807 62 18261675862188673562 46194498 28 18334576846343961196 465052 167 18130791161874792828 474113 269 17561357384263644053 504579 68 17095242522842008951 5104073 3 14548154615321946242 5265222 85 14273742867391737737 5385378 56 11743850148449983476 563151 248 15985098621899329567 59755656 215 18113896044079106899 9831232 110 18410572864566212678 9896288 288 17416133780449638961 9962374 69 17917136291437484998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.78 22.37 2.98 1.7 3.32 0.57 0.25 -20.56 6.73 -2.05 0.46 -0.8 -0.05 2.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.161 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 3 6 4 8 5 2 1 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 11 -0.28 14 0.14 17 -0.15 19 0.28 2 -0.68 20 -0.15 21 0.28 22 -0.14 25 0.14 26 -0.14 27 0.28 28 0.14 3 -0.68 30 -0.3 52 0.15 56 0.15 57 0.4 6 0.14 67 0.4 72 0.15 73 0.15 74 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 3 21 23 24 hydrophobe 5 4 5 6 7 8 rings 6 22 25 26 27 28 29 rings 6 4 6 9 11 13 14 rings 30 6 5 1 2 2 0 0 1 1