66904630 -OEChem-04192415113D 59 63 0 0 0 0 0 0 0999 V2000 4.7807 -2.3285 -0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -0.3668 -0.3072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 0.3327 0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 3.5421 -0.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 1.5785 -0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 3.7317 0.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7230 -1.0295 -1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 -1.2026 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7116 -2.1558 -1.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3589 1.4313 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5845 -2.6172 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 -3.0792 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5672 -0.8200 0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 -0.0672 -0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0507 2.2231 1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0493 1.0227 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4768 -1.9575 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4386 -1.2218 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 2.8120 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2334 1.7503 -0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7421 -3.4926 1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3035 -4.3928 -0.8541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1827 2.9172 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0978 3.1442 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -4.8021 1.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -5.2509 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5028 1.1468 -0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2608 3.9061 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6482 1.9323 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5268 3.3135 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2998 -1.4161 -1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7332 -0.3240 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 -0.7547 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0974 -1.2395 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3675 -2.7130 -2.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6996 -1.7385 -2.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 1.0800 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1474 2.1301 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 -1.1685 1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -0.5586 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0670 0.7720 -0.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2125 -0.3771 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2402 1.5990 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 3.0413 1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0220 -2.8374 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -1.6822 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8851 -0.9216 -2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 -1.5599 -1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 2.0452 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 3.5023 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5288 -3.1541 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5323 -4.7544 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 4.5503 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2983 -5.4704 2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8051 -6.2689 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 0.0707 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1931 4.9892 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6305 1.4701 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 3.9340 0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 4 23 1 0 0 0 0 4 53 1 0 0 0 0 5 16 2 0 0 0 0 5 23 1 0 0 0 0 6 23 2 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 21 2 0 0 0 0 12 22 2 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 27 2 0 0 0 0 21 25 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 24 28 2 0 0 0 0 25 26 2 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 1 0 0 0 0 28 57 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 66904630 > 1 > 6 27 81 118 104 87 156 23 95 129 21 31 16 58 35 123 131 90 13 108 91 93 50 42 52 150 89 151 24 114 47 109 76 37 26 148 134 3 107 138 94 12 5 49 20 69 98 155 7 33 121 72 67 145 60 105 153 111 73 154 124 9 34 106 51 149 88 97 125 2 99 18 62 53 64 126 133 36 85 17 127 56 152 112 120 143 137 119 65 115 84 54 40 102 100 103 19 14 38 70 75 110 116 96 41 86 135 30 144 43 128 77 28 92 147 71 130 57 117 22 29 4 141 132 68 11 74 142 146 44 46 79 15 136 66 140 63 8 55 122 83 39 32 45 59 48 113 61 82 80 78 139 1 10 25 101 > 37 1 -0.56 10 0.27 11 -0.14 12 -0.14 13 0.27 14 0.27 16 0.41 17 0.28 18 0.28 19 0.37 2 -0.84 21 -0.15 22 -0.15 23 0.72 24 0.31 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 4 -0.87 5 -0.62 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.37 8 0.51 9 0.14 > 8 > 9 1 1 acceptor 1 3 cation 1 4 donor 4 4 5 6 23 cation 6 1 3 13 14 17 18 rings 6 11 12 21 22 25 26 rings 6 2 7 8 9 11 12 rings 6 20 24 27 28 29 30 rings 6 5 6 16 20 23 24 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 03FCE23600000006 > 97.9201 > 45.727 > 10254770 206 17974837386311980626 10653451 467 18268168499767661443 11991303 11 18187081789182502045 12422481 6 18126308534499246571 12553582 1 17403170890577022004 12788726 201 18336251427531823643 13140716 1 17764590211330394673 13402501 40 18056478353529701156 13785724 45 17907035210703997431 14068700 686 17910103943831671296 14150023 79 18048873001715217829 14251757 5 18339373955113485484 14725015 67 17764300653313948674 14790565 3 18194966227582443472 14866123 147 18410002256459125907 17627616 140 16176806914546605838 19301679 30 17977104883360525587 19319366 153 17532658927977098298 19591789 44 18194957444263280553 19930381 70 17762617283278085896 20101258 96 18267315394334051446 21133410 230 17758721829888391331 21133665 82 17982454785762852166 21716022 299 16607646426310392718 21781051 124 18115611308642414289 23366157 5 16966335492049712223 3298306 158 17907007383568312060 3383291 50 18338795611316942898 463206 1 18411416215986882236 5309563 4 17689432007069924946 59025328 239 16909437354429281167 6138700 20 17981045211233193500 6679774 75 17972305218863128555 6700243 42 15253271010236134631 79837 15 18413110554831110177 > 586.61 9.7 7.83 1.28 14.11 4.23 0 -0.74 0.39 -9.51 -1.14 0.04 1.25 1.45 > 1269.001 > 317.9 > 2 5 10 $$$$