@MOLECULE 111712 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 6.0789 -5.8290 1.9463 O.2 1 noname -0.2919 2 C1 5.7534 -4.7327 2.4510 C.2 1 noname 0.0444 3 N1 4.4678 -4.4796 2.7315 N.3 1 noname -0.0756 4 C2 6.7741 -3.7281 2.7350 C.3 1 noname 0.0719 5 C3 4.1007 -3.2430 3.3009 C.3 1 noname 0.0056 6 N2 7.7480 -4.2758 3.6778 N.3 1 noname -0.3010 7 C4 2.5867 -3.2115 3.5192 C.3 1 noname -0.0259 8 C5 8.7700 -3.2698 3.9621 C.3 1 noname -0.0131 9 C6 7.0699 -4.6459 4.9190 C.3 1 noname -0.0131 10 C7 2.1746 -4.3724 4.4835 C.3 1 noname -0.0358 11 C8 2.1385 -1.7513 3.8527 C.3 1 noname -0.0358 12 C9 1.0008 -4.0575 5.4773 C.3 1 noname 0.0048 13 C10 1.4471 -1.5990 5.2374 C.3 1 noname 0.0048 14 N3 0.5247 -2.6859 5.4675 N.3 1 noname -0.0900 15 C11 -0.8022 -2.3592 5.5071 C.2 1 noname 0.0559 16 N4 -1.3855 -2.0724 4.2975 N.2 1 noname -0.2414 17 C12 -1.5344 -2.2072 6.7242 C.2 1 noname 0.0211 18 C13 -2.6554 -1.5939 4.1866 C.2 1 noname 0.0406 19 C14 -1.0300 -2.4937 7.8920 C.1 1 noname -0.0116 20 C15 -2.8520 -1.7029 6.5902 C.2 1 noname 0.0305 21 N5 -3.3482 -1.4155 5.3481 N.2 1 noname -0.2628 22 C16 -0.5556 -2.7666 8.9470 C.1 1 noname -0.0264 23 C17 -3.6781 -1.4907 7.7751 C.3 1 noname 0.0410 24 C18 -0.0427 -3.0609 10.0789 C.2 1 noname -0.0258 25 C19 1.2385 -3.6812 10.1345 C.2 1 noname 0.0130 26 C20 -0.7618 -2.7636 11.2803 C.2 1 noname -0.0243 27 N6 1.7473 -3.9780 11.3793 N.2 1 noname -0.2633 28 C21 -0.2086 -3.0831 12.5581 C.2 1 noname -0.0315 29 C22 1.0748 -3.7024 12.5629 C.2 1 noname 0.0173 30 N7 1.6439 -4.0252 13.7322 N.3 1 noname -0.1209 31 H1 3.7938 -5.2013 2.5196 H 1 noname 0.1310 32 H2 7.3064 -3.5482 1.8010 H 1 noname 0.0526 33 H3 6.2719 -2.9050 3.2433 H 1 noname 0.0526 34 H4 4.5853 -3.2196 4.2770 H 1 noname 0.0435 35 H5 4.3513 -2.4939 2.5499 H 1 noname 0.0435 36 H6 2.0343 -3.4377 2.6072 H 1 noname 0.0317 37 H7 8.8816 -3.1600 5.0408 H 1 noname 0.0394 38 H8 9.7196 -3.5839 3.5288 H 1 noname 0.0394 39 H9 8.4709 -2.3154 3.5288 H 1 noname 0.0394 40 H10 7.0261 -5.7321 4.9992 H 1 noname 0.0394 41 H11 7.6200 -4.2408 5.7683 H 1 noname 0.0394 42 H12 6.0580 -4.2408 4.9149 H 1 noname 0.0394 43 H13 1.8012 -5.1655 3.8356 H 1 noname 0.0283 44 H14 3.0477 -4.5478 5.1120 H 1 noname 0.0283 45 H15 3.0552 -1.1649 3.9153 H 1 noname 0.0283 46 H16 1.3781 -1.4968 3.1143 H 1 noname 0.0283 47 H17 0.1386 -4.6363 5.1460 H 1 noname 0.0435 48 H18 1.3923 -4.1915 6.4857 H 1 noname 0.0435 49 H19 2.2124 -1.7062 6.0062 H 1 noname 0.0435 50 H20 0.8290 -0.7018 5.2050 H 1 noname 0.0435 51 H21 -3.0956 -1.3649 3.2161 H 1 noname 0.1062 52 H22 -3.9692 -2.4546 8.1926 H 1 noname 0.0296 53 H23 -3.1109 -0.9295 8.5177 H 1 noname 0.0296 54 H24 -4.5711 -0.9295 7.4997 H 1 noname 0.0296 55 H25 1.8173 -3.9236 9.2432 H 1 noname 0.0853 56 H26 -1.7412 -2.2888 11.2215 H 1 noname 0.0637 57 H27 -0.7399 -2.8650 13.4845 H 1 noname 0.0656 58 H28 2.6449 -4.1468 13.7901 H 1 noname 0.1257 59 H29 1.0720 -4.1468 14.5557 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 10 12 1 12 11 13 1 13 12 14 1 14 13 14 1 15 14 15 1 16 15 16 2 17 15 17 1 18 16 18 1 19 17 19 1 20 17 20 2 21 18 21 2 22 19 22 3 23 20 23 1 24 20 21 1 25 22 24 1 26 24 25 2 27 24 26 1 28 25 27 1 29 26 28 2 30 27 29 2 31 28 29 1 32 29 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 5 34 1 37 5 35 1 38 7 36 1 39 8 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 9 42 1 45 10 43 1 46 10 44 1 47 11 45 1 48 11 46 1 49 12 47 1 50 12 48 1 51 13 49 1 52 13 50 1 53 18 51 1 54 23 52 1 55 23 53 1 56 23 54 1 57 25 55 1 58 26 56 1 59 28 57 1 60 30 58 1 61 30 59 1 @SUBSTRUCTURE 1 noname 1