57105058 -OEChem-04192417253D 41 40 0 1 0 0 0 0 0999 V2000 -1.0428 1.3180 2.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2881 -2.9169 1.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8472 2.3395 0.1536 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7973 -3.2251 -0.1908 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0243 2.4508 -1.0059 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 0.8288 0.4431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8793 -0.4666 -0.6404 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3450 -0.1551 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 0.9827 -0.5868 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2005 -1.2775 -0.8215 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0189 0.0627 0.4150 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0441 -1.1293 -0.0735 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4033 0.2717 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 -1.1646 -1.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 0.8947 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6564 0.1815 -1.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6612 1.3616 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 1.1232 0.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 -2.5199 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1802 1.1590 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5657 -0.1192 -0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 -0.6275 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3892 -0.5942 0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -0.6931 -0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3768 0.9282 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 -1.1097 -1.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0860 -1.6298 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9774 -1.8350 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 1.8581 1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3831 0.2378 1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8132 0.6394 -2.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4564 0.0188 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6984 1.8008 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 1.6011 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 2.1547 2.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0174 -3.8157 1.7739 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 3.0760 -0.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0683 1.9191 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3248 0.8903 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7293 -2.1742 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 -1.2710 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 35 1 0 0 0 0 2 19 1 0 0 0 0 2 36 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 20 1 0 0 0 0 5 37 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 18 1 0 0 0 0 8 21 2 0 0 0 0 9 21 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 21 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 M END > 57105058 > 1 > 1 5 86 111 63 77 61 33 56 60 50 69 24 90 3 118 117 102 81 103 62 72 107 70 53 119 26 18 75 43 73 116 85 19 78 105 40 115 46 30 112 28 49 71 13 89 108 12 92 29 57 34 68 17 88 82 2 120 91 6 45 96 87 55 10 23 106 104 22 113 93 80 65 94 59 14 67 39 114 99 110 20 47 100 11 25 51 97 98 79 74 35 27 8 101 76 41 9 54 16 31 48 42 83 15 21 109 7 52 32 58 36 66 4 37 44 95 84 64 38 > 26 1 -0.65 10 -0.85 11 0.33 12 0.33 16 0.06 17 0.66 18 0.25 19 0.66 2 -0.65 20 0.66 21 0.55 26 0.36 3 -0.57 35 0.5 36 0.5 37 0.5 38 0.4 39 0.4 4 -0.57 40 0.4 41 0.4 5 -0.65 6 -0.57 7 -0.9 8 -0.7 9 -0.85 > 11 > 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 9 donor 3 1 3 17 anion 3 2 4 19 anion 3 5 6 20 anion 4 8 9 10 21 cation > 21 > 1 > 1 > 0 > 0 > 0 > 1 > 2 > 03675AA200000001 > 32.174 > 71.28 > 107951 10 18113618984297517739 11315181 36 17775287171220377368 12788726 201 18129377103515894240 13941206 138 18188487973801302051 14251740 79 18201438034579867432 14251757 5 18335137600772398476 14713325 29 18113903792680130739 15183329 4 18335132064891597046 200 152 16630804409144362164 20645477 70 17417811786012923436 20681677 155 18260263062333625008 21279426 13 18342176609994607126 21304303 282 13901088617026316019 23402539 116 18131347505620107660 23493267 7 18334005120748655851 23559900 14 18272644697545602032 5283173 99 18341325643623716964 559249 180 18410006599156546842 59755656 520 18343026562673827091 70251023 43 17552623065350567495 7226269 152 18130788927964739641 > 377.03 11.96 2.75 1.3 20.61 1.68 -0.27 -1.65 4.83 -2.74 -0.53 -0.89 -0.1 1.01 > 735.86 > 223.9 > 2 5 10 $$$$