72188972 -OEChem-10012103233D 76 80 0 1 0 0 0 0 0999 V2000 3.9094 -0.2102 0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4232 1.2217 -0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7389 -1.0661 -1.1479 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -3.1683 0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5098 -1.6173 2.8413 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 -1.0669 0.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1052 -3.5255 -0.8434 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1809 -0.4303 0.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0618 1.2949 2.4454 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6372 0.3216 -1.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7705 1.5979 1.6578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 0.5356 -0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9187 -3.1660 -1.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4975 -4.1359 -1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8569 3.6012 -2.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0001 4.9791 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5251 -2.5778 0.8623 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8698 -1.2902 1.6107 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6244 -2.2948 -0.3402 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6070 -0.4746 1.8984 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7777 -0.2374 0.6292 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5197 1.1836 1.1317 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4465 -1.4002 0.0457 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.0598 -0.4875 -0.6981 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0118 1.4700 1.1530 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5800 -0.1225 -0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9369 0.8693 2.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7107 2.9235 1.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3990 -0.8769 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5924 -1.3128 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.8146 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5013 -2.0547 -0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 0.3179 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 -0.5261 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6636 -0.2728 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -2.6032 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 -2.8589 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 1.5389 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 2.0025 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 2.2305 0.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1744 3.1580 -1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5428 3.3858 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2463 3.8496 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 3.1101 -2.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0619 -3.3089 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5859 -0.7118 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2015 -1.8388 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9434 -1.0166 2.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4429 -0.9622 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0475 1.9049 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7894 -1.9484 0.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1923 -1.5353 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5149 0.8410 1.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1509 -0.1451 -1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4532 0.7427 3.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0251 1.4504 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 3.6044 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 3.1023 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0943 3.1835 2.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1717 -2.5505 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8826 -2.1299 3.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -3.9438 -0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3153 -1.3363 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5790 0.6801 3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1970 0.0940 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 2.4567 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 0.7330 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9116 -3.4099 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 1.4771 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2289 1.8800 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -4.1940 -1.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 3.9135 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9319 5.3195 0.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8165 3.3923 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 3.5577 -3.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 2.0218 -2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 17 1 0 0 0 0 4 60 1 0 0 0 0 5 18 1 0 0 0 0 5 61 1 0 0 0 0 6 26 1 0 0 0 0 6 30 1 0 0 0 0 7 19 1 0 0 0 0 7 62 1 0 0 0 0 8 21 1 0 0 0 0 8 63 1 0 0 0 0 9 22 1 0 0 0 0 9 64 1 0 0 0 0 10 24 1 0 0 0 0 10 65 1 0 0 0 0 11 27 1 0 0 0 0 11 66 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 32 2 0 0 0 0 14 37 1 0 0 0 0 14 71 1 0 0 0 0 15 41 1 0 0 0 0 15 44 1 0 0 0 0 16 43 1 0 0 0 0 16 73 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 20 27 1 0 0 0 0 20 48 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 35 1 0 0 0 0 30 36 2 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 37 2 0 0 0 0 33 38 1 0 0 0 0 34 35 2 0 0 0 0 35 67 1 0 0 0 0 36 37 1 0 0 0 0 36 68 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 69 1 0 0 0 0 40 42 2 0 0 0 0 40 70 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 72 1 0 0 0 0 44 74 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 M END > 72188972 > 1.2 > 1 7 104 51 21 34 95 67 69 11 113 102 61 85 84 86 28 89 29 77 33 23 79 37 107 63 27 45 68 97 30 70 112 103 50 87 82 72 56 14 105 74 109 62 36 57 92 43 38 100 9 64 41 66 35 58 48 101 73 91 10 55 99 93 106 15 32 25 17 47 22 3 80 111 81 94 46 2 60 114 52 12 75 18 108 83 5 71 54 42 65 49 78 26 19 16 76 6 39 98 44 4 110 20 88 53 13 96 31 59 40 8 90 24 > 57 1 -0.56 10 -0.68 11 -0.68 12 -0.16 13 -0.57 14 -0.53 15 -0.36 16 -0.53 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.28 26 0.56 27 0.28 29 0.09 3 -0.36 30 0.08 31 0.09 32 0.47 33 0.05 34 0.08 35 -0.15 36 -0.15 37 0.08 38 0.03 39 -0.15 4 -0.68 40 -0.15 41 0.08 42 -0.15 43 0.08 44 0.28 5 -0.68 6 -0.36 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.15 68 0.15 69 0.15 7 -0.68 70 0.15 71 0.45 72 0.15 73 0.45 8 -0.68 9 -0.68 > 9.4 > 28 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 13 acceptor 1 14 donor 1 15 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 17 18 19 20 23 rings 6 12 29 31 32 33 34 rings 6 2 21 22 24 25 26 rings 6 30 31 34 35 36 37 rings 6 38 39 40 41 42 43 rings > 44 > 10 > 0 > 0 > 0 > 0 > 1 > 29 > 044D842C00000001 > 156.3372 > 142.282 > 10050765 1 18267588090455807039 10439779 11 18201999979838541521 10554248 39 18263065756254152471 10653451 467 18049422774228855972 10816530 90 18335991947514477420 11408170 132 10591780757529814363 11456790 92 18260552169404164315 1200032 147 18188786070317272284 12107183 9 18411128147744547826 12120059 20 7925614610707368397 12539765 74 14979949277164136926 12608794 3 18336809962090014743 13383668 362 18266730458326894018 13540713 5 18195518422990386774 13782708 43 17385724660706581519 14020679 6 18040435499000613483 14190465 44 18340483486921536107 14849402 71 18411989039890314397 15064986 96 16916781822443251878 15840311 113 17632293445516963851 16112460 7 18410858763063663601 21033648 29 17631710743568468674 21781055 127 17702686370534272307 21859007 373 17896861211058971613 21987483 16 17969511596994880795 22311459 1 18339081493226219359 23559900 14 18130522898007034526 24771293 8 18059565863204762198 249057 25 18202278118157679013 3178227 256 18335427820487146523 4197921 191 18335990852314147141 5104073 3 18261959664916177323 513532 50 17203336623829804452 6058803 2 18049430741461989054 6371009 1 18342732993248792565 9896288 288 17327736709853048848 9962374 69 18335693966672934207 > 811.59 21.92 5.2 2.08 41.28 2.27 -0.43 2.52 -9.5 -8.4 1.72 -2.71 1.17 -4.53 > 1764.43 > 435.7 > 2 5 10 $$$$