@MOLECULE DB07168 47 50 1 SMALL USER_CHARGES @ATOM 1 N1 10.5400 -3.6658 4.3309 N.1 1 noname -0.1948 2 C1 10.9636 -3.3301 3.3181 C.1 1 noname 0.0640 3 C2 11.4661 -2.9319 2.1165 C.3 1 noname 0.0601 4 C3 10.3681 -2.7000 1.1825 C.2 1 noname -0.0677 5 C4 9.9054 -3.7381 0.3823 C.2 1 noname -0.0535 6 C5 9.7856 -1.4411 1.0935 C.2 1 noname -0.0535 7 C6 8.8600 -3.5173 -0.5068 C.2 1 noname -0.0524 8 C7 8.7403 -1.2203 0.2043 C.2 1 noname -0.0524 9 C8 8.2775 -2.2584 -0.5959 C.2 1 noname -0.0294 10 N2 7.2698 -2.0456 -1.4530 N.3 1 noname 0.0307 11 C9 6.8710 -0.7693 -1.3656 C.2 1 noname 0.0801 12 N3 7.4220 0.2205 -2.1468 N.2 1 noname -0.2684 13 N4 5.8929 -0.3751 -0.4947 N.2 1 noname -0.2699 14 C10 7.0186 1.5369 -2.0784 C.2 1 noname 0.0364 15 C11 5.4507 0.9216 -0.3597 C.2 1 noname 0.0344 16 N5 7.6454 2.4449 -2.9193 N.3 1 noname 0.0375 17 C12 6.0059 1.9516 -1.1489 C.2 1 noname -0.0330 18 N6 4.4871 1.2076 0.5265 N.3 1 noname -0.1072 19 C13 7.2549 3.7425 -3.0300 C.2 1 noname 0.0406 20 C14 4.9201 0.8560 1.8215 C.3 1 noname -0.0101 21 N7 5.9802 4.1090 -3.2333 N.2 1 noname -0.3546 22 C15 8.0070 4.8280 -2.6180 C.2 1 noname 0.0173 23 N8 5.8433 5.3402 -2.8654 N.3 1 noname -0.0574 24 C16 7.0355 5.8075 -2.4541 C.2 1 noname -0.0665 25 C17 7.2503 7.1971 -2.0047 C.3 1 noname 0.0310 26 C18 6.3707 7.6117 -0.8165 C.3 1 noname -0.0444 27 C19 7.8614 7.3656 -0.6052 C.3 1 noname -0.0444 28 H1 11.9539 -1.9757 2.3059 H 1 noname 0.0474 29 H2 12.0478 -3.7770 1.7482 H 1 noname 0.0474 30 H3 10.3622 -4.7253 0.4521 H 1 noname 0.0626 31 H4 10.1485 -0.6270 1.7210 H 1 noname 0.0626 32 H5 8.4971 -4.3314 -1.1343 H 1 noname 0.0639 33 H6 8.2834 -0.2331 0.1345 H 1 noname 0.0639 34 H7 6.8722 -2.7397 -2.0697 H 1 noname 0.1373 35 H8 8.4289 2.1448 -3.4816 H 1 noname 0.1373 36 H9 5.6782 2.9863 -1.0483 H 1 noname 0.0689 37 H10 3.5993 1.6130 0.2666 H 1 noname 0.1292 38 H11 4.9504 -0.2298 1.9121 H 1 noname 0.0396 39 H12 5.9164 1.2630 1.9944 H 1 noname 0.0396 40 H13 4.2283 1.2630 2.5589 H 1 noname 0.0396 41 H14 9.0839 4.8942 -2.4629 H 1 noname 0.0673 42 H15 4.9679 5.8433 -2.8940 H 1 noname 0.1751 43 H16 7.4759 7.5735 -3.0025 H 1 noname 0.0366 44 H17 6.0592 8.6562 -0.8018 H 1 noname 0.0273 45 H18 5.7063 6.8393 -0.4291 H 1 noname 0.0273 46 H19 8.1174 6.4412 -0.0875 H 1 noname 0.0273 47 H20 8.4702 8.2580 -0.4602 H 1 noname 0.0273 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 1 17 14 17 2 18 15 18 1 19 15 17 1 20 16 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 27 1 31 3 28 1 32 3 29 1 33 5 30 1 34 6 31 1 35 7 32 1 36 8 33 1 37 10 34 1 38 16 35 1 39 17 36 1 40 18 37 1 41 20 38 1 42 20 39 1 43 20 40 1 44 22 41 1 45 23 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 27 47 1 @SUBSTRUCTURE 1 noname 1