58505352 -OEChem-04262411163D 54 56 0 1 0 0 0 0 0999 V2000 2.7562 -2.0145 2.4125 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -2.4045 -1.5227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -1.1588 -0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 0.9960 0.7290 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.1105 2.0786 2.0630 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -0.8373 0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9128 -1.9699 1.5576 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3213 1.2444 1.1498 N 0 3 0 0 0 0 0 0 0 0 0 0 3.0540 1.9266 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 2.0536 -0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7591 3.2777 0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 3.1465 -2.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4888 4.3684 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3732 0.8657 1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6300 4.4858 -1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 -0.5554 0.5370 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5840 -1.5737 1.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -1.7525 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1958 -1.9101 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4697 -2.9644 2.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 -2.7087 -2.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 -1.4812 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 -2.4301 -2.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0505 -0.7876 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3442 -1.0455 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8406 0.1441 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4278 -0.3715 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 0.8180 1.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2178 0.5603 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 1.6418 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1401 2.2818 -0.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 1.1093 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8896 3.1886 1.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6082 3.5771 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0820 2.8514 -2.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 3.2516 -2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3445 5.3290 0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 4.1443 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 0.9784 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 1.0205 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3735 5.2280 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 4.8502 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 -0.7045 -0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1236 -0.3810 0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5398 -1.5253 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8785 -2.4533 3.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2702 -3.4888 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7009 -3.6744 2.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0565 -3.4058 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6016 -2.8756 -2.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5399 -1.7656 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 0.3723 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4216 -0.5979 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 1.5369 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 44 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 45 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 58505352 > 1 > 1 55 40 62 65 10 105 7 73 80 43 83 116 90 99 95 94 70 93 63 68 49 111 35 17 21 42 76 75 15 3 23 28 74 82 44 11 78 38 104 58 72 16 33 79 109 53 92 97 106 27 34 114 112 22 41 101 107 6 59 46 91 24 8 14 81 2 96 113 52 5 61 47 4 31 51 26 84 18 56 102 39 69 9 110 98 66 45 88 19 20 103 13 36 29 85 77 100 25 30 50 12 71 64 48 37 54 57 87 115 86 67 60 89 108 32 > 30 1 -0.57 16 0.36 17 0.57 18 0.71 19 0.05 2 -0.57 20 0.3 21 -0.15 22 0.09 23 -0.15 24 0.05 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.13 3 -0.28 4 -0.52 44 0.37 45 0.37 49 0.15 5 -0.52 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.73 7 -0.73 8 0.91 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 5 3 19 21 22 23 rings 6 24 25 26 27 28 29 rings 6 9 10 11 12 13 15 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 037CB88800000001 > 51.9862 > 55.905 > 11049842 53 17846782940449718374 11070050 100 17386010628081803930 11505856 67 16816326358992373046 11578080 2 17387151929868211234 1200032 147 18267890391385615532 12107698 1 18261388893220609585 12403259 118 18201993335698071063 12422481 6 18187642480078649277 12549972 3 16156478339954053830 12633257 1 18336538344084197243 12788726 201 17767109170536058935 13540713 5 18197764695165220750 13583140 156 17823961373665402095 13590594 115 18189597377424153488 13673619 4 16733824169322552202 14117953 113 18129945551175374501 14251764 75 18196100069073830989 14739800 52 17556836329504165040 14840074 17 18188778387085315861 14849402 71 18260265274510781824 14950920 106 18187080650879278235 15131766 46 17971463250881201573 15142526 21 17899414470010266296 15238133 3 17917986179149675962 15297060 5 17417545703581693136 16120349 67 17540268961586385956 16992787 43 18040151830592423266 20567600 9 18269845357646451932 20739085 24 18338498791308605578 21864079 5 18057318603303131054 22122407 14 18335151894576638249 22849341 161 18337378358763235850 23559900 14 17489318429745880471 245318 6 18267599064239549829 249057 25 18271508893222687303 38570 142 18117570737147235852 397830 11 18262821648226165891 4408954 64 17175748532505483915 444735 82 18128833963070487041 474144 1 18412825815299400904 54076057 255 18264228975247855102 57724786 102 18409450305748034124 6034566 193 18057343862506952113 6058803 2 18124857204778272798 6703917 75 17173792922901671988 86090 222 16516534265909215795 > 552.52 14.78 5.09 2.3 21.51 4.15 -0.21 6.88 -7.5 -8.9 0.97 -1.24 -1.34 -6.65 > 1169.052 > 308 > 2 5 10 $$$$