46931204 -OEChem-04242404403D 52 55 0 1 0 0 0 0 0999 V2000 1.6730 1.0739 1.3291 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5512 0.3898 1.9449 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 2.0431 2.0822 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 1.8524 -1.8826 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 1.7680 -0.1419 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8168 1.2160 0.3343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 -1.4254 -0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0008 2.6799 -0.1224 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3711 3.8554 -1.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2284 2.3778 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 3.2965 -1.9292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 1.8738 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 -0.1614 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3172 -1.2776 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1539 0.0238 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9378 0.3633 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2568 -2.2302 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0737 -0.9182 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 -2.0440 -0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5287 -0.2249 1.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4538 0.1168 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7804 -3.3542 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6356 -1.0596 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5605 -0.7178 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1515 -1.3061 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 -2.5244 -0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 0.0223 2.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4205 -3.5091 -1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3341 -2.1998 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2275 3.0446 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4697 4.2761 -1.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 4.6603 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 1.6154 -1.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 2.9592 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0073 2.7233 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 4.0781 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 1.3502 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 0.8940 1.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1339 -0.7778 0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -2.7753 -0.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0550 0.5306 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4671 -4.1152 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0987 -1.5228 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 -0.9049 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 -2.5906 -0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 -0.3861 2.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 1.0936 2.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6176 -0.4578 3.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -4.3716 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0086 -3.2412 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0145 -2.1136 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9088 -1.9371 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 13 1 0 0 0 0 4 12 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 14 1 0 0 0 0 7 26 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 27 1 0 0 0 0 21 24 2 0 0 0 0 21 41 1 0 0 0 0 22 28 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 46931204 > 0.8 > 1 13 98 139 148 20 16 7 137 47 130 53 83 128 30 40 6 29 106 62 111 140 68 142 112 136 89 88 86 99 71 24 34 107 33 116 104 82 41 113 122 103 72 123 26 19 43 21 134 135 55 81 76 141 108 75 126 46 133 100 105 117 90 36 119 94 66 114 42 50 11 15 45 64 96 95 51 61 85 144 60 138 35 25 129 9 118 27 101 4 28 67 12 91 77 58 32 74 131 80 147 5 23 65 78 59 39 92 44 97 102 127 54 49 18 69 87 125 63 146 124 56 132 31 37 48 17 121 70 84 115 10 73 14 143 120 38 79 2 57 22 110 52 8 93 109 145 3 > 36 1 1.45 10 0.36 12 0.57 13 -0.01 14 0.31 15 -0.15 16 0.12 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 0.16 27 0.14 28 -0.15 29 0.14 3 -0.65 37 0.37 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.85 6 -0.55 7 -0.62 8 0.42 > 6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 5 5 8 9 10 11 rings 6 13 14 15 17 18 19 rings 6 16 20 21 23 24 25 rings 6 7 14 17 22 26 28 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 02CC1D0400000001 > 76.9951 > 45.725 > 10076449 9 18131356281282960478 10675989 125 16611649035282442639 11477941 20 17395339782770937958 11488393 25 17969520353641983668 11828532 37 17241336914249436659 12035758 1 17986645200580035394 12156800 1 13249785104119609030 12363563 72 18113904831713608417 12623949 98 17846225406006978222 133893 2 17460910442255746349 13402501 40 18410569565709816011 13544653 18 18270684156021258544 13583140 156 16988267691023311113 14863182 85 18268424809966287008 15324884 4 18049123810288058464 17138139 8 17123944398397894279 17357779 13 18336255752341649365 17492 54 17969522535748835516 1813 80 18335996272029617961 19315092 285 17417234542297610027 1979834 28 18340762766789728273 20600515 1 17458923551571064141 20645477 70 18042399313157387389 20775530 9 18125448505288490734 21315764 371 17629200695865445179 23557571 272 18044093445616363796 23559900 14 16733546143246011485 3737641 26 17916030049332751398 4280585 95 18114455674180596026 437795 70 18118942730264466933 44802255 64 15437122011874443340 46194498 28 18114176501617605557 463206 1 18128811035901830447 469060 322 18265626389854568490 5309563 4 18410007724005182655 57527293 21 18045789983958308688 6287921 2 18271812345193538983 6669772 16 17901686074335522188 > 568.1 10.42 4.37 1.89 10.76 1.07 -0.69 -8.63 -1.29 -3.2 2.75 0.53 0.71 0.52 > 1227.953 > 312.7 > 2 5 10 $$$$