55755227 -OEChem-04232406413D 60 63 0 0 0 0 0 0 0999 V2000 3.4589 2.6925 -0.3719 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4278 1.0854 -2.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 0.5560 -3.1119 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 2.3590 1.5943 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2494 -2.3826 1.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 0.4750 -1.7936 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1112 0.0397 -0.3373 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 1.1028 1.3055 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2022 -0.8175 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2351 -0.8292 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4808 -0.5685 -2.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 0.3494 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4819 0.6152 -2.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2913 0.1962 -1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 0.4509 -2.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6604 0.2904 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3635 -1.2796 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7845 1.1427 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0387 -0.9856 -0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1239 1.4143 -0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0563 -1.5655 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 -2.2674 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9653 1.2622 0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8802 -1.1376 0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3435 -0.0137 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0350 2.3880 1.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3002 -2.8391 2.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1584 -3.5409 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5151 3.3828 0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -3.8269 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9821 2.5859 2.7057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2753 2.1307 2.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1117 -2.4651 2.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 -1.8073 -1.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7306 -0.8467 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3544 -1.7543 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1025 -1.4672 -3.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1870 -0.4294 -3.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2047 1.2884 -0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4622 0.2281 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 0.6821 -3.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 1.5667 -2.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6790 -1.8646 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8314 2.4110 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6201 -0.8108 2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1701 -2.0573 -1.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9950 -0.1314 2.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0596 -3.0621 3.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5897 -4.3093 -0.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6960 4.4478 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0412 -4.8185 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4592 2.5113 3.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7676 1.8238 2.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4651 3.5670 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5376 3.1123 3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7621 1.5835 3.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2140 1.6531 2.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3011 -3.5282 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0840 -2.0004 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6321 -2.0708 3.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 29 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 23 1 0 0 0 0 4 32 1 0 0 0 0 5 24 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 18 2 0 0 0 0 8 26 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 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 19 24 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 27 1 0 0 0 0 21 45 1 0 0 0 0 22 28 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 25 47 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 30 2 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 55755227 > 1.2 > 1 121 41 53 97 35 13 109 74 64 96 83 95 120 65 104 110 75 60 78 88 98 89 58 72 44 101 67 40 68 85 15 22 113 119 79 102 103 82 57 91 106 86 66 84 76 69 100 48 87 93 19 10 118 81 39 14 47 73 36 21 114 20 7 8 107 29 61 9 71 4 112 23 52 11 33 62 46 63 55 77 43 25 12 111 6 116 45 17 108 59 42 26 3 18 34 38 28 115 27 32 30 50 2 92 51 54 31 24 105 99 94 49 90 5 16 56 117 70 80 37 > 40 1 -0.08 12 0.3 13 0.3 14 0.57 15 0.54 16 0.09 17 0.12 18 0.44 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.05 27 -0.15 28 -0.15 29 -0.11 3 -0.57 30 -0.15 31 0.18 32 0.28 33 0.28 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 6 -0.66 7 -0.24 8 -0.57 9 0.06 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 8 18 26 29 rings 6 16 19 20 23 24 25 rings 6 17 21 22 27 28 30 rings 6 6 9 10 11 12 13 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0352C1DB00000001 > 136.3439 > 40.6 > 10169797 241 17168432567266378466 10190108 129 18410014300460468960 10462674 125 17906725161816548775 10928967 22 16950846882329756651 11070050 100 18336822108921730192 11135609 201 17202761656124916955 11399510 152 18341626935943308419 1200032 147 17059787748866741576 12422481 6 17416681341376709621 12559416 39 15285623448192878881 12892183 10 18408600374770205077 13583140 156 18263626489577284949 13726171 33 17131557248734919385 13782708 43 16951107497066392552 14347329 18 15769492144519705644 14848178 5 13479402898869601821 14848178 96 14189565313340998359 14950920 106 18339082588547536689 15669420 48 8500924161255760567 16067690 210 18200601289616108289 17913733 40 18265878311482835282 19377110 9 18200024183186221391 21033648 29 17822279142143974277 21033650 10 14907038556565845086 21585480 29 18122347041238856779 21585481 104 9583239393462524275 21796203 349 18122046617256657466 21927370 108 17910099224311498698 23559900 14 17532359881893404350 249057 25 17345732119768881061 25222932 49 18198907092094044999 268830 7 18272922800234273069 2838139 119 17345462872939101872 3117164 225 18191307070386372813 312425 54 18334303028855693139 392239 28 18113891714773307537 4408954 87 18049445039129140498 5104073 3 18412270515019947715 563151 74 18341038701496186186 57724786 102 17988921146061398612 613672 6 16443066119069883559 7808743 9 16701731782522699300 > 644.55 16.01 4.03 3.14 15.18 1.28 -1.07 -3.84 13.9 -5.98 3.12 1.36 -0.61 0.89 > 1376.206 > 358.8 > 2 5 10 $$$$