60237690 -OEChem-05072410243D 45 46 0 1 0 0 0 0 0999 V2000 -0.5468 -0.1139 0.7343 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 -1.3757 -1.5909 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 1.5928 -0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -2.0080 -0.4933 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3286 -1.2805 0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1881 -2.3559 0.2389 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1466 -0.0720 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 -0.7678 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 -0.7374 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7807 -0.9001 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4055 1.2571 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -1.6119 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 1.9209 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -3.8577 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0607 -0.0735 0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 1.2556 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 -0.6081 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7176 -2.1604 0.7909 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7688 3.3421 -0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 0.8840 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 1.7278 1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 3.0391 0.8208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4934 2.9033 -0.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -2.0226 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2760 -1.7477 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6194 -0.2084 -1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -2.5565 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7602 1.7806 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 -4.2281 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -4.1176 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 -4.3927 0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7153 -0.5765 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1680 1.7624 1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1799 -1.5122 1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 -0.8941 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3321 -0.9609 0.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 -2.5347 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7478 -2.2666 1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7548 -2.8087 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2045 4.0113 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 3.5488 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8347 3.5752 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9078 1.4365 2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 3.9672 1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6390 3.6038 -1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 34 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 11 13 2 0 0 0 0 11 28 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 16 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 60237690 > 1.4 > 1 21 38 54 14 53 20 58 55 4 17 30 13 51 52 10 23 57 3 2 34 29 48 62 7 15 24 40 6 37 27 61 59 31 44 12 46 5 60 50 35 42 25 19 26 36 11 32 9 8 16 41 18 43 22 47 39 33 56 49 28 45 > 30 1 -0.57 10 0.57 11 -0.15 12 0.57 13 -0.14 15 -0.15 16 -0.15 17 0.48 18 0.14 19 0.14 2 -0.57 20 -0.04 21 -0.15 22 -0.15 23 -0.01 27 0.37 28 0.15 3 -0.28 32 0.15 33 0.15 34 0.37 4 -0.73 43 0.15 44 0.15 45 0.15 5 -0.73 6 0.36 7 -0.14 8 0.2 9 -0.14 > 8 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 3 20 21 22 23 rings 6 7 9 11 13 15 16 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 0397277A00000001 > 39.9374 > 35.522 > 10763959 59 18341335492363151774 11070050 100 17095525054728808786 11595378 159 16515959276982653309 11720765 8 17774452586376799508 11796584 16 9583254833046980614 12403259 118 18338500989588082162 12422481 6 17821723901567379933 12769317 202 18272364261528691408 12925494 130 18337668603947711417 14251764 38 18261115209346377832 14251764 75 18193843867203555816 14429114 114 18341326811697059928 14790565 3 18411701023235202800 14848178 5 7925645388104914060 14848178 96 18413665812118159472 16760501 71 18410579466279313993 17349148 13 13623536744562602779 17844677 252 18339367366180121947 17868525 174 18191856826432259258 17959699 21 18341892978527270320 21315764 268 18045216034398826997 21388113 180 18411417332230090292 23559900 14 18194962929110844235 245318 6 17678753451357159276 2838139 119 18199459047632665524 34797466 226 18131357371719052007 474 4 18412544310347349410 5104073 3 17970636190809438299 550186 72 18267020751377462229 57724786 102 17915750769263189787 6034566 193 18120671372400732240 633830 44 18342170077254612270 7808743 9 18048598420055281564 7970288 3 9366532299805582112 960060 61 12031791396346119122 > 445.76 13.73 4.15 1.11 1.17 0.28 0.04 11.13 -1.86 -2.18 -0.01 -0.1 0.13 1.24 > 930.821 > 254.4 > 2 5 10 $$$$