70632503 -OEChem-05032420093D 56 56 0 0 0 0 0 0 0999 V2000 8.1467 1.8299 -0.5743 P 0 0 0 0 0 0 0 0 0 0 0 0 7.6930 0.3903 0.0213 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6503 2.7582 0.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7149 1.7618 -0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5945 0.0598 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9899 -0.5678 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5045 -1.0107 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1221 0.4632 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1093 -0.3839 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5160 -0.1613 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0187 -1.4557 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6032 0.9159 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3762 -0.8250 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9947 0.2928 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5033 -1.8632 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1216 1.3273 -0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8865 -1.2631 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5046 0.7146 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -0.9436 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5231 -1.0269 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8085 -0.3884 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8024 -0.4716 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4452 -0.1524 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 0.7557 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4673 0.6435 1.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 -1.2371 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -1.1900 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6489 -1.6082 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5906 -1.6939 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0518 1.0604 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9821 1.1558 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9702 0.2326 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0186 0.2812 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6833 -0.8173 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5756 -0.7865 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1662 -2.0877 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 -2.1057 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4219 1.5843 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5592 1.5282 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 -0.1782 -0.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5089 -0.1734 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0350 -0.3101 -1.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1653 -0.3940 0.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3976 -2.5477 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3973 -2.4924 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0985 1.9184 0.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9492 2.0252 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5766 0.1479 -1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7278 0.0377 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2685 1.4982 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0433 -1.1232 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 -1.2694 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2984 -0.1550 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2929 -0.2893 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9849 3.6741 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1406 2.6343 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 23 1 0 0 0 0 3 55 1 0 0 0 0 4 56 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 20 22 2 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 M END > 70632503 > 1.4 > 1 63 14 23 55 65 57 15 51 42 11 4 7 3 34 53 31 61 58 37 27 6 68 64 52 41 18 45 17 54 69 49 36 50 47 5 60 26 9 25 20 62 2 12 13 8 24 22 21 32 35 29 46 10 33 67 19 43 66 44 48 38 56 30 59 39 16 40 28 > 17 1 0.3 15 0.14 17 -0.14 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.08 3 -0.6 4 -0.6 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.5 > 14 > 4 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 6 17 19 20 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0435C43700000001 > 24.0695 > 20.323 > 11211813 74 17988920115691786976 11315181 36 18202005422490000651 11408170 108 8214151767667002153 11463208 3 9943807794351304693 11638347 137 10737286848814129015 12559415 86 14835856037373184793 12559415 90 17458899350765019789 12592606 108 10519989261567356759 13553643 46 16950564368656652813 13668630 136 11671785966448778354 14026016 60 15482408452286578668 14202775 3 10303805506962749005 14251764 46 18260548901756893347 14251920 17 18410292528451946573 14344974 52 18413107291082849487 14428016 248 18131073715257703137 14617042 71 18410015454925735909 15061470 23 17749387041605743717 15247644 1 10519985967824001957 155225 1 18410012143331435612 15690457 1 8574714589787423504 1754911 235 18060138755922675253 1818759 1 11743835872669294149 20812841 46 17822006502932732578 21095086 128 11167942459480430043 21130991 4 11671517664606867860 21362267 2 18338783590348137653 21362267 313 17751352886401139651 21792934 111 16950282909788600741 21792961 116 8430319018706804107 232437 2 10015860986595470685 246663 6 11312052150283204527 28498 318 10303814272188503491 33684 2 7997965783535341635 57816332 2 17917715682057478375 59521099 67 12319447810560708298 59521506 201 17128720595890988896 59584819 99 16733559329070815084 59682541 35 17894634768473439619 67123 10 18412544298264235663 9937071 3 9439402432371440885 > 459.57 45.19 1.81 0.91 99.19 0.89 0.02 29.98 2.44 -4.49 -0.08 -1.53 -0.09 0.21 > 875.963 > 283 > 2 5 10 $$$$