70154645 -OEChem-04242408223D 60 63 0 0 0 0 0 0 0999 V2000 2.6092 -1.7316 1.4238 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3937 1.8239 -1.3279 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1009 -2.5598 0.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7843 -0.0131 0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 -0.6512 1.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2883 -1.2443 -0.4594 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3925 -0.3929 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -0.8696 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 1.8992 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 -0.9219 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0893 1.2480 -0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 -1.7371 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 0.5859 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7515 -2.2194 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 3.4034 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 -1.1237 0.4297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 -2.1025 0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 0.2205 0.5011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -1.5059 0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4696 -3.1023 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7355 4.0697 1.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6532 -2.5854 0.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6643 4.1287 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9206 -0.9048 1.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0892 -4.3513 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 5.4611 1.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -3.8343 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5667 5.5202 -1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9910 -4.7171 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0535 6.1863 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7802 -0.3518 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0086 1.0135 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8100 1.4936 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0625 -0.7406 -1.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3511 0.6064 -1.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 -0.1903 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9246 -0.5164 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1977 1.6385 -0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 1.5621 1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7536 -2.5241 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 1.6396 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -3.1550 0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 1.0166 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7669 -2.8294 -2.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 3.5153 2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8801 -1.9082 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 3.6222 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1308 0.1723 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1917 -0.4512 2.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0763 -1.9858 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 -5.0391 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 5.9799 2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9747 -4.1196 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8897 6.0849 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4733 -5.6897 -0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9771 7.2697 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5818 1.6972 1.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0127 2.5572 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4598 -1.4735 -2.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9785 0.9583 -2.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 5 48 1 0 0 0 0 6 31 1 0 0 0 0 6 34 2 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 18 2 0 0 0 0 13 41 1 0 0 0 0 14 20 2 0 0 0 0 14 22 1 0 0 0 0 15 21 2 0 0 0 0 15 23 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 45 1 0 0 0 0 22 27 2 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 47 1 0 0 0 0 24 31 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 29 2 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 31 32 2 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 70154645 > 1.2 > 1 46 35 12 22 50 39 49 18 45 51 24 48 58 37 53 16 56 32 9 41 34 47 23 20 30 57 6 52 54 10 36 15 7 43 44 19 38 28 11 31 14 17 5 29 21 55 25 26 3 13 42 27 8 33 4 2 40 > 54 1 -0.57 10 0.57 11 0.57 12 -0.15 13 -0.15 14 -0.14 15 -0.14 16 0.09 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.44 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.17 32 -0.15 33 -0.15 34 0.16 35 -0.15 4 -0.24 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 5 -0.73 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 0.12 8 0.2 9 0.2 > 11 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 14 20 22 25 27 29 rings 6 15 21 23 26 28 30 rings 6 6 31 32 33 34 35 rings 6 7 12 13 16 17 18 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042E799500000001 > 116.1917 > 45.674 > 10050765 1 18265334083224129763 10411042 1 18266181635085125266 10554248 39 18339634629532063207 10721379 63 18268448969747832972 11115154 58 18262526875170908520 11297010 23 18341053037870427004 11331351 85 18129092330114790098 11386260 185 18411697673192347773 11411753 3 17968668232663214411 11765517 15 17986933328149656056 12013929 29 18342186561977956217 12166972 35 18272652307710380779 12440610 7 17753337757201231819 12677640 9 18124317099592900945 12758862 56 18334294219646589834 12857493 111 18339643309297341669 13008946 170 18129933602571076032 13248334 5 18410857707356393888 13878862 14 18336530716554563197 14068700 686 17760375787081018162 14400156 350 18264763441216402772 15198563 99 18050579447887045598 15347591 1 18337673143901950347 15400415 2 17763752382858242696 15439362 3 18191589851328274172 19302320 297 18053409633973219977 20058555 10 18264487472540720317 20238998 120 18338801113940032544 21133410 58 18411132511464040975 21814621 53 18040724701340083091 23559900 14 18410575093543697059 24180151 214 11891629974452614230 249057 25 17775012271743508963 255183 451 18271251504617426566 2748736 6 18192140711128884789 3103668 31 17901387796892627372 4046055 4 18050579443629098764 4144715 1 17896330284619170299 4760202 170 18192984934242306077 6086070 43 18190735341556624449 6371380 46 18040156193367541515 6695519 79 17477231760578073378 6697151 62 18336537231671739467 9962374 69 18341607144444376715 > 687.73 21.64 8.23 1.3 52.24 12.71 0.15 -13.12 5.35 -23.61 0.86 0.61 0.07 1.06 > 1492.696 > 371.5 > 2 5 10 $$$$