@MOLECULE 111694 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 5.7902 -4.6448 2.3340 O.3 1 noname -0.3890 2 C1 4.4449 -4.2079 2.4593 C.3 1 noname 0.0719 3 C2 4.3035 -3.3461 3.7156 C.3 1 noname 0.0267 4 C3 4.0598 -3.3834 1.2293 C.3 1 noname -0.0351 5 C4 3.5220 -5.4233 2.5680 C.3 1 noname -0.0351 6 N1 2.9184 -2.8962 3.8446 N.3 1 noname -0.2978 7 C5 2.0126 -4.0891 3.9513 C.3 1 noname 0.0116 8 C6 2.8425 -1.7968 4.8625 C.3 1 noname 0.0116 9 C7 0.6741 -3.8714 4.7367 C.3 1 noname 0.0174 10 C8 1.8177 -2.0191 6.0149 C.3 1 noname 0.0174 11 N2 0.6294 -2.6179 5.4620 N.3 1 noname -0.0883 12 C9 -0.4934 -1.8529 5.5128 C.2 1 noname 0.0564 13 N3 -0.5476 -0.8220 4.6105 N.2 1 noname -0.2403 14 C10 -1.5067 -2.0318 6.5049 C.2 1 noname 0.0229 15 C11 -1.5383 0.1074 4.6340 C.2 1 noname 0.0410 16 C12 -1.4980 -3.0181 7.3622 C.1 1 noname -0.0112 17 C13 -2.5219 -1.0493 6.5145 C.2 1 noname 0.0319 18 N4 -2.4935 -0.0329 5.5962 N.2 1 noname -0.2610 19 C14 -1.4769 -3.9269 8.1302 C.1 1 noname -0.0264 20 C15 -3.5974 -1.1167 7.4996 C.3 1 noname 0.0469 21 C16 -1.4507 -4.9043 8.9525 C.2 1 noname -0.0258 22 C17 -3.1901 -0.3402 8.7534 C.3 1 noname -0.0597 23 C18 -0.4685 -5.9257 8.8061 C.2 1 noname 0.0130 24 C19 -2.4113 -4.9610 10.0140 C.2 1 noname -0.0243 25 N5 -0.4839 -6.9565 9.7192 N.2 1 noname -0.2633 26 C20 -2.4025 -6.0438 10.9469 C.2 1 noname -0.0315 27 C21 -1.4023 -7.0408 10.7603 C.2 1 noname 0.0173 28 N6 -1.3451 -8.0800 11.6043 N.3 1 noname -0.1209 29 H1 6.1693 -4.7679 3.2074 H 1 noname 0.2108 30 H2 4.4925 -3.9869 4.5769 H 1 noname 0.0460 31 H3 4.8989 -2.4455 3.5653 H 1 noname 0.0460 32 H4 3.8029 -4.0534 0.4088 H 1 noname 0.0260 33 H5 3.2018 -2.7548 1.4674 H 1 noname 0.0260 34 H6 4.9004 -2.7548 0.9355 H 1 noname 0.0260 35 H7 3.3470 -5.6537 3.6189 H 1 noname 0.0260 36 H8 2.5719 -5.2027 2.0813 H 1 noname 0.0260 37 H9 3.9895 -6.2792 2.0813 H 1 noname 0.0260 38 H10 1.7288 -4.3083 2.9220 H 1 noname 0.0444 39 H11 2.5868 -4.8165 4.5250 H 1 noname 0.0444 40 H12 3.8273 -1.7831 5.3293 H 1 noname 0.0444 41 H13 2.4910 -0.9280 4.3060 H 1 noname 0.0444 42 H14 -0.1256 -3.7879 4.0008 H 1 noname 0.0448 43 H15 0.6235 -4.6357 5.5122 H 1 noname 0.0448 44 H16 2.2291 -2.7606 6.6997 H 1 noname 0.0448 45 H17 1.5080 -1.0436 6.3898 H 1 noname 0.0448 46 H18 -1.5654 0.9265 3.9154 H 1 noname 0.1062 47 H19 -4.4460 -0.5988 7.0528 H 1 noname 0.0329 48 H20 -3.6845 -2.1673 7.7768 H 1 noname 0.0329 49 H21 -2.9322 -1.0412 9.5472 H 1 noname 0.0234 50 H22 -2.3275 0.2870 8.5281 H 1 noname 0.0234 51 H23 -4.0204 0.2870 9.0781 H 1 noname 0.0234 52 H24 0.2787 -5.9186 8.0126 H 1 noname 0.0853 53 H25 -3.1567 -4.1719 10.1130 H 1 noname 0.0637 54 H26 -3.1239 -6.1063 11.7615 H 1 noname 0.0656 55 H27 -2.1969 -8.5197 11.9223 H 1 noname 0.1257 56 H28 -0.4502 -8.4236 11.9223 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 1 17 14 17 2 18 15 18 2 19 16 19 3 20 17 20 1 21 17 18 1 22 19 21 1 23 20 22 1 24 21 23 2 25 21 24 1 26 23 25 1 27 24 26 2 28 25 27 2 29 26 27 1 30 27 28 1 31 1 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 4 33 1 36 4 34 1 37 5 35 1 38 5 36 1 39 5 37 1 40 7 38 1 41 7 39 1 42 8 40 1 43 8 41 1 44 9 42 1 45 9 43 1 46 10 44 1 47 10 45 1 48 15 46 1 49 20 47 1 50 20 48 1 51 22 49 1 52 22 50 1 53 22 51 1 54 23 52 1 55 24 53 1 56 26 54 1 57 28 55 1 58 28 56 1 @SUBSTRUCTURE 1 noname 1