168849 -OEChem-04192415523D 78 82 0 1 0 0 0 0 0999 V2000 2.1604 1.4977 -0.5866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0533 -0.8756 -1.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4436 -2.5610 -2.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4663 1.8711 -3.4074 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7644 3.3399 -1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8027 2.7625 1.3412 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7621 4.6080 0.4673 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5962 -4.4575 -2.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7591 -4.3333 0.7682 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0886 -3.5188 1.3607 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2588 0.8045 3.2423 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5618 1.0705 0.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 -1.0351 3.8227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0886 -1.8855 3.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2411 0.9495 -2.2103 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 1.4682 -1.9494 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0744 1.8225 -2.0380 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3489 3.1775 -1.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7253 3.2570 0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6482 -3.1852 -1.3595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8299 -2.2035 -2.1961 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0836 -3.2981 0.0576 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5855 -3.6028 0.0273 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2678 2.7962 -0.0078 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3079 0.0692 -2.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8603 -2.5946 -0.8748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6144 -2.9448 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 1.8414 1.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 0.8523 2.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3874 1.8985 0.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3819 0.9637 1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0684 -0.0838 2.8815 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1532 -0.0233 2.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2196 -0.9953 2.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5657 0.1503 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 -0.8398 1.7196 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2863 0.0142 2.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7926 0.3600 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2602 -0.6501 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4840 1.5681 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4190 -0.4521 -1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6428 1.7663 -0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1103 0.7561 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6628 -0.1247 -3.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9858 2.1777 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6909 1.0586 -1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 3.9966 -2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3076 2.6646 0.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 -2.8840 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -2.2674 -3.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2608 -2.3665 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4209 -4.6296 -0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6369 3.5062 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 0.0019 -3.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -0.1327 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -1.5919 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7285 -3.9242 -1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1438 -2.9565 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 -2.2154 -1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 2.5444 -3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1086 2.6376 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2492 5.1518 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -4.3589 -2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 -4.1178 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2038 -2.6035 1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5744 2.6717 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2722 -1.5410 1.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -1.6402 3.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 0.1948 3.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 0.2843 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -1.0481 2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7313 -1.5964 -0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1344 2.3648 0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7255 -1.2775 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1774 2.7093 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9240 -0.3407 -3.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9218 -1.0140 -2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5766 0.2012 -3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 24 1 0 0 0 0 2 21 1 0 0 0 0 2 25 1 0 0 0 0 3 21 1 0 0 0 0 3 26 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 24 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 62 1 0 0 0 0 8 20 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 23 1 0 0 0 0 10 65 1 0 0 0 0 11 29 1 0 0 0 0 11 37 1 0 0 0 0 12 31 1 0 0 0 0 12 35 1 0 0 0 0 13 32 1 0 0 0 0 13 68 1 0 0 0 0 14 34 2 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 33 34 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 67 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 37 71 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 72 1 0 0 0 0 40 42 2 0 0 0 0 40 73 1 0 0 0 0 41 43 2 0 0 0 0 41 74 1 0 0 0 0 42 43 1 0 0 0 0 42 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 1 0 0 0 0 M END > 168849 > 1.2 > 1 93 44 83 57 52 106 102 76 26 58 2 41 115 18 48 77 37 53 54 62 73 104 38 86 80 56 30 70 99 42 45 11 84 6 96 101 92 116 111 97 108 103 107 5 55 34 105 8 109 121 7 65 69 120 40 94 63 23 117 32 91 35 67 51 61 60 29 66 79 31 10 100 50 98 85 27 47 90 71 119 59 24 20 13 72 118 9 89 19 82 28 4 46 112 88 75 95 110 64 123 122 114 124 16 87 78 3 17 12 68 14 113 43 25 21 39 33 36 15 74 49 81 22 > 56 1 -0.56 10 -0.68 11 -0.36 12 -0.16 13 -0.53 14 -0.57 15 -0.36 16 0.28 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.28 23 0.28 24 0.56 25 0.28 26 0.28 28 0.08 29 0.08 3 -0.56 30 -0.15 31 0.08 32 0.08 33 0.09 34 0.47 35 0.05 36 -0.14 37 0.28 38 0.03 39 -0.15 4 -0.68 40 -0.15 41 -0.15 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 0.15 67 0.15 68 0.45 7 -0.68 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.68 9 -0.68 > 10.4 > 26 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 12 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 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 16 17 18 19 24 rings 6 12 31 33 34 35 36 rings 6 28 29 30 31 32 33 rings 6 3 20 21 22 23 26 rings 6 38 39 40 41 42 43 rings > 44 > 10 > 0 > 0 > 0 > 0 > 1 > 5 > 0002939100000001 > 160.4417 > 132.126 > 10079526 769 17489312941067942831 10721379 63 18341331098316196209 11170278 133 18059849623826995607 11763715 3 16700347303983408562 12156800 1 17344341405617525474 12166972 35 18056763130819661671 12422481 6 13190883385651015525 13383661 66 16980686846445478151 13383668 262 17841971559329074959 14040221 304 17824791583076470775 14068700 675 17770505235747253494 14747281 78 17967818206752609633 15082195 135 18413103949128846697 15324884 4 17759833689631987192 15721738 202 12103577398132787744 15968369 26 18340477958718527179 17138139 8 16558208097453650352 19315092 285 16988557940454520954 42767 28 17775012348757618845 44802255 64 17757296016989810916 469060 322 17543665335017341219 513532 50 17749105582574174741 57527295 17 17775298140150698713 5951187 136 16805333222573626509 6609424 69 12757967072063221951 > 817.46 15.18 5.25 3.91 38.7 2.7 1.49 -6.26 -15.76 -11.15 -1.53 -0.61 0.37 -0.05 > 1768.259 > 442.7 > 2 5 10 $$$$