60578716 -OEChem-03282405503D 46 48 0 0 0 0 0 0 0999 V2000 3.4077 -1.8949 -0.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -1.2653 1.8445 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 -1.8730 -0.8226 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6021 3.5977 0.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0199 -2.8234 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4891 -1.7412 0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0427 -3.7617 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -3.6744 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4558 -0.9995 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 1.0093 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 -2.4092 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 0.2708 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 0.3264 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -1.6908 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7042 -1.2021 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9008 2.3939 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0287 0.9095 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0859 3.0307 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 2.2907 -0.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4560 -0.5315 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 0.2829 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6535 0.0417 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3569 1.6704 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7027 1.4292 1.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 2.2437 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4432 4.3701 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8727 -4.4474 -0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4634 -4.1863 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 -4.6710 0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7573 -3.3322 1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2230 -2.5393 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7602 -1.7491 -1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6151 -3.0796 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7186 0.9200 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -2.7478 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 2.9895 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8663 0.3524 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1827 4.1063 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0655 2.7920 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1830 -0.1241 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7683 -0.5881 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 2.2436 -2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 1.8699 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2546 4.1844 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 4.2203 -1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5065 5.4244 -0.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 33 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 34 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 25 2 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 60578716 > 1 > 1 55 74 140 134 105 39 104 54 131 144 118 83 124 75 33 57 38 21 50 138 146 68 5 43 23 63 127 12 41 29 82 147 14 10 112 125 132 137 9 48 85 79 53 113 97 120 35 129 116 123 122 91 89 19 47 117 28 84 6 143 126 145 56 128 22 101 142 7 51 96 30 62 86 77 25 141 78 24 52 59 34 65 148 130 27 108 119 49 109 11 115 64 17 26 107 36 15 2 32 93 139 37 73 20 110 8 80 16 81 87 13 98 106 103 135 94 3 133 72 46 70 102 44 40 60 88 114 4 71 136 58 76 67 31 61 42 121 90 66 111 69 18 99 92 100 95 45 > 36 1 -0.36 10 0.03 11 0.28 12 0.09 13 -0.18 14 0.62 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.57 33 0.37 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.73 6 -0.54 8 0.3 9 0.12 > 8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 10 12 16 17 18 19 rings 6 20 21 22 23 24 25 rings 6 6 9 10 12 13 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039C5B9C00000001 > 78.9575 > 45.703 > 10439779 11 18196362616350571608 11273773 38 17115229162182742897 11370993 70 18339642360161874716 12788726 201 17763453311626788910 12925494 130 17977386032642791345 13590594 115 17544202575517750266 13617811 41 18197197356546169391 13761468 95 17182545048059457628 14251764 38 18409166640438339404 14468879 13 18189906481245056258 14790565 3 18126572211479908233 14848178 96 18408888399598467421 17980427 23 18121748717770865850 18681886 176 18053656980217025643 19930381 70 18411418431699156205 20567600 299 18340207363051732268 20715895 44 18338224981993592657 21133410 127 18113620096916088132 21344244 78 16960400366896278691 21860390 5 18198347251928977286 22393880 68 18273222988647340726 22749437 52 18409169939099758320 23227448 37 18339359652714264151 23559900 14 18271804575597291104 238 59 18272385178214997750 245318 6 17678467569585662748 249057 3 17982168924975744007 25265897 201 17843148946934038375 345986 75 16955330579537925674 474 4 18113905909708513307 53794403 172 18335711541325857140 54672768 99 18410580621519807008 6036956 94 17396702455165946989 6328613 192 18041565862422656300 7808743 9 17762903564904001680 9981440 41 18265050408912414538 > 501.63 10.99 5.26 1.21 8.08 1.06 -0.09 7.31 2.03 -4.34 0.98 -0.92 -0.12 0 > 1078.781 > 275.6 > 2 5 10 $$$$