49874180 -OEChem-04182410113D 99106 0 1 0 0 0 0 0999 V2000 -1.8554 2.2584 0.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8485 2.3285 -1.1356 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 1.7864 -1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 -3.1865 1.3906 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2663 0.7419 -1.8257 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0662 0.8754 0.8288 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8972 -0.6250 -0.8329 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 -0.8858 -2.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4158 0.9837 2.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2637 1.9997 -2.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -0.2944 1.6502 N 0 0 1 0 0 0 0 0 0 0 0 0 5.0641 1.1102 0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -1.3098 -0.1646 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8885 -0.6586 -1.1340 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8989 -0.2225 0.9425 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4155 -1.3668 -0.7876 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1865 1.0545 0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9947 -0.0568 -1.3360 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6967 1.1149 -0.3699 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3017 0.8532 -1.1932 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5403 -0.8677 -0.5313 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5934 -2.7701 0.2655 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5556 -1.8567 0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7598 -0.9246 -0.0907 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4799 -0.3765 -1.4782 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6700 1.2398 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6086 -0.1249 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8052 -2.3830 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8076 0.2051 0.9462 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1403 -3.0529 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6653 -0.3729 -1.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 0.4813 2.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6714 3.0487 -1.7515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 0.0642 3.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -4.5921 1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5733 0.3624 -2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4389 1.4801 2.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 -0.8692 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1991 -1.1188 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7108 -0.1574 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8475 -2.3453 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8710 -0.4225 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0078 -2.6105 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 -1.6491 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5502 1.5722 1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8594 2.0181 -0.8573 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1454 3.0134 1.1790 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9989 3.1290 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8764 3.3791 1.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9455 -1.1119 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -0.3948 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3706 -2.0711 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 0.1465 -2.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 0.9640 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -3.4048 -0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 -1.8583 1.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 -2.8852 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7021 -1.4831 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6025 -1.1628 -2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1126 1.1774 1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0869 2.2555 0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4786 -0.5177 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8093 0.9405 0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8229 -2.5748 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 -2.8816 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7674 -0.2651 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -2.7722 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0504 -4.1328 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5867 -0.8919 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 0.6966 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 2.2890 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4309 2.2248 -2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4828 1.5574 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4564 0.3086 3.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0198 2.9485 -2.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 3.5189 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1968 3.7144 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -1.0230 3.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5898 0.4120 3.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5387 0.5068 4.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0435 -4.9243 0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6269 -5.1327 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 -4.8352 2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5184 -0.2396 -3.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1032 -0.1884 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1355 1.2735 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6944 2.2022 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3809 2.0131 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6066 0.7185 2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 -3.1034 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2840 0.3186 1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5127 -3.5655 -0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4235 -1.8552 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9772 3.6388 1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3508 4.0980 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9707 2.9623 -0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0464 2.7186 1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5789 4.4095 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0242 3.2910 3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 71 1 0 0 0 0 2 19 1 0 0 0 0 2 72 1 0 0 0 0 3 20 1 0 0 0 0 3 33 1 0 0 0 0 4 22 1 0 0 0 0 4 35 1 0 0 0 0 5 25 1 0 0 0 0 5 36 1 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 31 1 0 0 0 0 7 38 1 0 0 0 0 8 38 2 0 0 0 0 9 45 2 0 0 0 0 10 46 2 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 32 1 0 0 0 0 12 40 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 16 18 1 0 0 0 0 16 23 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 53 1 0 0 0 0 19 26 1 0 0 0 0 20 54 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 22 30 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 34 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 36 86 1 0 0 0 0 37 87 1 0 0 0 0 37 88 1 0 0 0 0 37 89 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 41 43 1 0 0 0 0 41 90 1 0 0 0 0 42 44 1 0 0 0 0 42 91 1 0 0 0 0 43 44 2 0 0 0 0 43 92 1 0 0 0 0 44 93 1 0 0 0 0 45 47 1 0 0 0 0 46 48 1 0 0 0 0 47 48 1 0 0 0 0 47 49 1 0 0 0 0 47 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 49 97 1 0 0 0 0 49 98 1 0 0 0 0 49 99 1 0 0 0 0 M END > 49874180 > 1.2 > 2 12 20 19 22 11 14 7 15 1 18 3 8 10 13 9 21 17 6 5 16 4 > 43 1 -0.68 10 -0.57 11 -0.81 12 -0.24 15 0.27 17 0.28 19 0.28 2 -0.68 20 0.28 22 0.28 25 0.28 27 0.27 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.28 35 0.28 36 0.28 37 0.28 38 0.63 39 0.09 4 -0.56 40 0.12 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 0.57 46 0.57 47 0.06 48 0.06 5 -0.56 6 -0.56 7 -0.43 71 0.4 72 0.4 8 -0.57 9 -0.57 90 0.15 91 0.15 92 0.15 93 0.15 > 12.6 > 18 1 1 acceptor 1 1 donor 1 10 acceptor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 12 45 46 47 48 rings 6 13 14 21 22 28 30 rings 6 39 40 41 42 43 44 rings 8 11 13 14 15 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 16 18 19 23 24 25 26 29 rings > 49 > 12 > 2 > 0 > 0 > 0 > 1 > 4 > 02F9050400000002 > 253.8524 > 92.86 > 11007060 377 18410290325160156007 11135926 11 18261393287779515159 11456790 92 18341056220461857064 11828532 37 18188211000140104466 12107698 1 17846776278574860170 12166972 35 18060417989765188304 12422481 6 18264498441274686681 13782708 43 18342176687019272486 13811026 1 18410569617449773335 14725015 67 18339349778679753196 14840074 17 12468360154502417890 15001296 14 17677053576557977932 15840311 113 18130236986777434217 21223535 225 18199750250415182085 21814621 53 18261958547554761234 23516275 137 13407922407346245688 23559900 14 18335140934115159910 249057 3 18410291402864910702 3383291 50 18040442065989758538 4015057 19 18130782390897407736 404807 14 17697052344279135566 4144715 1 18116438235390401322 4173938 77 16515693268541937508 4760202 170 18059563652083257393 508706 21 18408317770807770132 6523845 18 18260831484640033363 > 939.74 18.6 3.82 2.47 1.76 0.84 -1.01 -0.4 2.34 2.23 -0.95 -0.42 -0.73 1.31 > 2067.518 > 498.4 > 2 5 10 $$$$