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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 -1.2621 3.1153 -0.6951 5.0898 -6.4668 5.2446 1.6368 0.8392 -0.6293 -1.3309 3.0377 0.9699 -2.8755 -0.5355 1.7275 3.164 -1.3453 1.7079 -3.5205 -2.8236 -3.524 -3.1686 4.1708 -5.0401 -4.6621 -5.4566 4.1301 4.2819 4.2206 0.8251 -0.6773 1.0662 1.4688 -0.936 1.5322 1.573 3.75 3.5961 -0.8828 -1.2354 2.3275 2.1369 0.7304 -2.9347 -3.2906 -3.1382 -3.247 -4.2128 -2.5468 -3.011 -5.4122 -5.5061 -0.2254 -5.0813 3.7212 3.5576 5.1548 4.0898 3.3994 5.1575 -0.7489 -0.7827 2.6804 1.0241 -1.1775 -1.4639 0.669 -0.552 -0.2336 0.2983 0.0147 1.1423 0.5721 1.4516 -1.1185 -0.894 -1.492 1.8285 -0.6679 -1.2375 0.8574 1.7645 0.9869 0.7441 -1.2292 -0.614 1.9133 -1.4728 -2.2627 -1.3156 0.5235 0.3699 2.0377 1.6028 -2.1813 -0.5915 -0.4424 -1.8789 -1.8301 -2.313 1.5798 2.7306 2.1089 -0.5367 -2.1759 0.1476 1.8569 1.7639 1.7478 2.7267 0.8679 1.5104 3.368 -2.1122 1.4235 2.8107 2.2134 -1.5869 -2.9819 -2.8114 -1.0394 -0.9955 -0.121 0.8645 -1.2174 -0.4132 0.3283 0.8377 1.1578 -0.132 0.1827 -0.9788 0.0825 -0.8128 1.9425 1.4265 1.6749 1.3603 0.7187 1.9307 -1.3045 1.023 0.0477 -1.3014 0.2865 -0.8016 -1.1374 -1.1685 -2.4405 0.0425 1.9468 -1.7517 -1.3608 -1.822 2.1192 2.8908 2.2347 1.2281 2.6096 0.9543 2.2284 0.9124 1.7573 2.7675 2.2544 -2.0489 -1.6609 1.3597 1.9231 0.5262 -2.3245 -0.6741 -0.6229 0.7569 -2.0232 -0.8983 -1.3797 -3.2894 -2.3901 -2.5725 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009FDB9500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.6747 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.768 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 12463026354992780750 10498660 4 17676209078075240336 11595378 159 14333132914672051794 12011746 2 17967809457830361115 12236239 1 18411694392349218021 12422481 6 12175637187004278139 12553582 1 17676781889358203201 12788726 201 18043526114817691881 13224815 77 18259703402066819528 13533116 47 16989124248977668839 13544653 18 18131077025575045353 13583140 156 15769201739973839681 13782708 43 17917433090314799742 14341114 176 12751248029271673009 14528608 73 17748824124671981047 14790565 3 17679572343218438461 15183329 4 17968367975778278093 15196674 1 17748818614423995955 15238133 3 15285631114361068212 15475509 35 16702295750156925759 15788980 27 17060057008286503840 15848702 151 18202287978574467158 1601671 61 16950276308687486951 16752209 62 17676763176349146745 16945 1 17895480228564737888 17349148 13 18335139774331434933 1813 80 16200434693034337065 18608769 82 17313950852828478043 19862831 5 17967531281319734771 200 152 18411974793847653969 20511986 3 16081635794331217387 20645477 70 18273217474162565934 21033650 10 17969793981391587516 21285901 2 18409728443688305868 21792934 111 12823029621118614751 22182313 1 17751378371697986920 22393880 68 18114176437008641783 23557571 272 18114755935745160080 23559900 14 18041277750687387760 23569914 152 17474085619877504551 239999 70 18335420175666535566 296302 2 13551195476635250835 29717793 49 18412825776602042389 3004659 81 16878212070430397010 34797466 226 18335703879462228109 34934 24 17531519974957390658 3886686 26 13609225329179726982 460360 51 15911938106156315804 465052 167 15195287563890027887 474 4 13912613761910835430 5104073 3 17417811690822140210 59755656 215 17530958047966276442 633830 44 18337679619815275225 9709674 26 18334301984835735328 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 560.19 11.94 2.14 1.89 4.31 0.47 0.46 -2.25 5.45 -0.7 -0.08 -0.89 -0.76 1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1214.522 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 306.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.34 10 0.34 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.43 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.06 28 0.66 29 0.06 3 -0.68 4 -0.57 5 -0.57 53 0.4 54 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 7 0 0 0 0 0 1 10