4289212 -OEChem-03282406333D 44 46 0 0 0 0 0 0 0999 V2000 2.5142 -1.1690 -1.7848 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.8763 2.2922 0.3234 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2587 2.4499 -0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 -0.8858 -0.1975 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.5466 0.1648 0.9573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 1.7410 -0.4936 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9156 0.4821 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 0.5409 1.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2953 -1.9347 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9138 -0.9813 -1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 0.5382 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6316 1.0762 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 0.8321 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 -0.4837 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2285 1.3407 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2935 -0.7784 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0834 -1.2827 -0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 0.2476 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6636 -0.9957 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 1.5343 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9327 0.3248 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2714 -2.1522 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 -0.8311 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -2.0702 1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 -1.1077 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6724 1.1667 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9042 0.7351 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7933 1.5675 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0824 -0.0922 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1936 -1.6305 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4650 -2.8829 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 -2.0551 1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9302 -0.7809 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5997 -0.2425 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8309 -1.9872 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2892 -0.8106 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2892 2.3705 0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1602 -1.4317 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 -2.3027 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8179 2.7221 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2075 1.2838 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0330 -3.1330 -0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2454 -0.7631 2.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6561 -2.9729 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 36 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M CHG 1 4 1 M END > 4289212 > 0.8 > 5 3 16 1 25 7 13 18 11 24 31 21 22 19 23 26 9 27 14 15 29 20 12 17 4 10 2 6 30 8 28 > 34 1 -0.2 10 0.5 11 0.09 12 0.54 13 0.12 14 0.1 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.1 2 -0.57 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.45 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.96 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.73 6 -0.55 7 0.5 8 0.3 9 0.5 > 5.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 donor 6 11 13 14 15 16 17 rings 6 18 19 21 22 23 24 rings 7 1 6 13 14 18 19 20 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 004172BC00000005 > 85.3365 > 45.688 > 10498660 4 10303511928366517706 11719270 70 18202002114737688607 11724838 91 18202277026740295238 11796584 16 16298391274821502393 12403259 118 18342459184156111969 12403260 363 18410296882768524109 12596602 18 18131068191059387890 12670543 26 12035451622994061235 12730499 353 12751522894478552684 12839892 36 18131070416053134063 13533116 47 18186803582317044640 13583140 156 17968648316065964484 13782708 43 17676204650286010315 13862211 1 18413669123964913815 13911852 28 17898285009686805602 13914758 101 17968370157669344757 14211702 104 18262246620202969299 14251764 18 18342455958999078288 14251764 75 14115795900195222186 14366163 111 10952048944429460394 14848160 23 17894633673515326363 15188451 53 18259979349325778675 15210252 30 10807636892910830730 17349148 13 18411427189295592029 17857418 61 18410293610134884755 17959699 21 10807940344580235722 1813 80 17095810915267996396 18222031 100 17530973470486493262 18785283 64 17346024692561549601 19377110 9 17489863847758369247 20028762 73 18342175544416086271 20567600 234 17489861661372219306 20567600 75 17385719197355109527 21315759 148 13398359005694345605 21344244 78 18340757188044696232 21637258 2 16660641809427891794 22061861 79 17603301557765829191 22079108 93 16343697742344670927 22149856 69 17203067235381752683 2215653 11 13623533454464660107 23081809 10 18411708694727684641 23402539 116 18334859407736140797 23559900 14 15430334549705533981 25147074 1 18200304554329852990 29717793 49 15285359513588166918 3472631 163 15267044966153636928 34797466 226 14549019913819627473 4340502 62 16559032679360282886 465052 167 18408326566726822670 474113 269 17897143772298800491 5104073 3 17845665733424326539 6913067 236 18411418393518931797 7495541 125 17775564251912697097 8509985 295 18273216395883142568 8988823 20 18113619001756156020 960060 61 11242260662167464834 > 471.08 16.6 2.23 1.39 20.75 0.24 -0.05 -6.26 -4.79 -1.15 0.06 -0.42 -0.43 -1.12 > 994.133 > 265.1 > 2 5 10 $$$$