@MOLECULE 111648 55 57 1 SMALL USER_CHARGES @ATOM 1 O1 3.0079 -2.9805 2.4789 O.3 1 noname -0.3894 2 C1 2.8022 -3.1676 3.8714 C.3 1 noname 0.0696 3 C2 4.1536 -3.5890 4.4519 C.3 1 noname -0.0180 4 C3 1.7761 -4.3368 4.0370 C.3 1 noname -0.0106 5 C4 2.4270 -1.7460 4.4031 C.3 1 noname -0.0106 6 C5 4.0142 -3.8114 5.9592 C.3 1 noname -0.0600 7 C6 4.6126 -4.8873 3.7852 C.3 1 noname -0.0600 8 C7 0.2948 -3.9144 4.3400 C.3 1 noname 0.0073 9 C8 1.0955 -1.6983 5.2052 C.3 1 noname 0.0073 10 N1 0.0813 -2.4945 4.5550 N.3 1 noname -0.0898 11 C9 -0.9801 -1.8138 4.0268 C.2 1 noname 0.0563 12 N2 -0.7307 -1.1199 2.8683 N.2 1 noname -0.2405 13 C10 -2.2494 -1.7188 4.6750 C.2 1 noname 0.0226 14 C11 -1.6416 -0.2820 2.3005 C.2 1 noname 0.0409 15 C12 -2.5390 -2.3807 5.7605 C.1 1 noname -0.0108 16 C13 -3.1826 -0.8382 4.0734 C.2 1 noname 0.0318 17 N3 -2.8440 -0.1620 2.9334 N.2 1 noname -0.2612 18 C14 -2.7871 -2.9971 6.7459 C.1 1 noname -0.0214 19 C15 -4.5027 -0.6529 4.6691 C.3 1 noname 0.0469 20 C16 -3.0503 -3.6611 7.8046 C.2 1 noname -0.0012 21 C17 -4.4514 0.4993 5.6744 C.3 1 noname -0.0597 22 C18 -2.1162 -4.6228 8.2862 C.2 1 noname 0.0138 23 C19 -4.2822 -3.4310 8.4961 C.2 1 noname -0.0239 24 N4 -2.4474 -5.3119 9.4317 N.2 1 noname -0.2580 25 C20 -4.5988 -4.1612 9.6825 C.2 1 noname -0.0291 26 C21 -3.6339 -5.1117 10.1252 C.2 1 noname -0.0077 27 C22 -3.8979 -5.8905 11.3316 C.3 1 noname 0.0297 28 H1 3.0717 -3.8355 2.0471 H 1 noname 0.2108 29 H2 4.8888 -2.8058 4.2667 H 1 noname 0.0326 30 H3 1.7440 -4.8310 3.0661 H 1 noname 0.0309 31 H4 2.1068 -4.8870 4.9180 H 1 noname 0.0309 32 H5 3.2087 -1.4777 5.1138 H 1 noname 0.0309 33 H6 2.2602 -1.1313 3.5186 H 1 noname 0.0309 34 H7 3.9948 -4.8810 6.1684 H 1 noname 0.0234 35 H8 4.8603 -3.3559 6.4736 H 1 noname 0.0234 36 H9 3.0880 -3.3559 6.3096 H 1 noname 0.0234 37 H10 4.8709 -5.6179 4.5518 H 1 noname 0.0234 38 H11 3.8079 -5.2811 3.1643 H 1 noname 0.0234 39 H12 5.4861 -4.6878 3.1643 H 1 noname 0.0234 40 H13 -0.2886 -4.1344 3.4459 H 1 noname 0.0436 41 H14 0.0228 -4.3674 5.2934 H 1 noname 0.0436 42 H15 1.2671 -2.1835 6.1661 H 1 noname 0.0436 43 H16 0.7214 -0.6751 5.1704 H 1 noname 0.0436 44 H17 -1.4191 0.2655 1.3846 H 1 noname 0.1062 45 H18 -5.1595 -0.3496 3.8539 H 1 noname 0.0329 46 H19 -4.7112 -1.5665 5.2259 H 1 noname 0.0329 47 H20 -4.4692 0.0984 6.6878 H 1 noname 0.0234 48 H21 -3.5351 1.0707 5.5258 H 1 noname 0.0234 49 H22 -5.3133 1.1498 5.5258 H 1 noname 0.0234 50 H23 -1.1681 -4.8270 7.7887 H 1 noname 0.0852 51 H24 -4.9869 -2.6917 8.1152 H 1 noname 0.0636 52 H25 -5.5313 -4.0009 10.2236 H 1 noname 0.0642 53 H26 -3.8464 -6.9536 11.0963 H 1 noname 0.0295 54 H27 -3.1527 -5.6497 12.0898 H 1 noname 0.0295 55 H28 -4.8916 -5.6497 11.7094 H 1 noname 0.0295 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 3 19 16 19 1 20 16 17 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 1 28 1 31 3 29 1 32 4 30 1 33 4 31 1 34 5 32 1 35 5 33 1 36 6 34 1 37 6 35 1 38 6 36 1 39 7 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 14 44 1 47 19 45 1 48 19 46 1 49 21 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 23 51 1 54 25 52 1 55 27 53 1 56 27 54 1 57 27 55 1 @SUBSTRUCTURE 1 noname 1