@MOLECULE 115951 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 3.0141 -0.6847 5.8789 O.2 1 noname -0.2947 2 C1 2.5258 0.2363 5.1892 C.2 1 noname 0.0157 3 N1 3.0505 1.6293 5.3497 N.3 1 noname -0.0667 4 C2 1.4447 -0.0720 4.2344 C.2 1 noname -0.0086 5 C3 3.3371 1.9114 6.7865 C.3 1 noname 0.0217 6 C4 2.3976 2.7878 4.6513 C.3 1 noname 0.0062 7 C5 1.8642 -0.6269 2.9924 C.2 1 noname -0.0069 8 C6 0.0725 0.1744 4.5675 C.2 1 noname -0.0110 9 C7 2.0378 2.2181 7.5951 C.3 1 noname 0.0223 10 C8 1.0800 3.2805 5.3250 C.3 1 noname -0.0384 11 C9 0.8705 -0.9123 2.0214 C.2 1 noname -0.0240 12 C10 3.2746 -0.8942 2.7262 C.3 1 noname 0.0087 13 C11 -0.9124 -0.1151 3.5759 C.2 1 noname -0.0274 14 N2 2.3916 2.7039 8.9280 N.3 1 noname -0.3051 15 C12 1.1591 3.2914 6.8839 C.3 1 noname -0.0351 16 C13 -0.5150 -0.6599 2.2866 C.2 1 noname -0.0146 17 C14 3.1693 1.6829 9.6281 C.3 1 noname -0.0133 18 C15 1.1722 2.9900 9.6820 C.3 1 noname -0.0133 19 C16 -1.4933 -0.9237 1.2496 C.2 1 noname 0.0474 20 N3 -2.6041 -0.1169 1.2943 N.2 1 noname -0.2232 21 C17 -1.4020 -1.9157 0.2031 C.2 1 noname 0.0397 22 C18 -3.6508 -0.2004 0.4218 C.2 1 noname 0.0453 23 C19 -0.4327 -2.7867 -0.0385 C.1 1 noname -0.0102 24 C20 -2.4933 -1.9852 -0.6799 C.2 1 noname 0.0368 25 N4 -3.5619 -1.1518 -0.5520 N.2 1 noname -0.2318 26 C21 0.4290 -3.5927 -0.2918 C.1 1 noname -0.0269 27 C22 -2.4805 -2.9715 -1.7563 C.3 1 noname 0.0467 28 C23 1.3878 -4.4767 -0.5566 C.2 1 noname -0.0258 29 C24 -3.6778 -3.9114 -1.6011 C.3 1 noname -0.0597 30 C25 2.6355 -4.4074 0.1381 C.2 1 noname 0.0129 31 C26 1.2003 -5.5134 -1.5314 C.2 1 noname -0.0243 32 N5 3.5954 -5.3511 -0.1734 N.2 1 noname -0.2633 33 C27 2.2057 -6.4772 -1.8367 C.2 1 noname -0.0315 34 C28 3.4225 -6.3515 -1.1101 C.2 1 noname 0.0173 35 N6 4.4182 -7.2186 -1.3385 N.3 1 noname -0.1209 36 H1 3.7508 0.9854 7.1859 H 1 noname 0.0452 37 H2 3.9368 2.8216 6.7883 H 1 noname 0.0452 38 H3 3.1121 3.6068 4.7340 H 1 noname 0.0435 39 H4 2.1185 2.4051 3.6696 H 1 noname 0.0435 40 H5 -0.2126 0.5690 5.5427 H 1 noname 0.0631 41 H6 1.4689 1.2985 7.7323 H 1 noname 0.0480 42 H7 0.9584 4.3205 5.0225 H 1 noname 0.0280 43 H8 0.3176 2.5452 5.0675 H 1 noname 0.0280 44 H9 1.1748 -1.3298 1.0615 H 1 noname 0.0632 45 H10 3.8097 -0.9956 3.6704 H 1 noname 0.0280 46 H11 3.3678 -1.8177 2.1547 H 1 noname 0.0280 47 H12 3.6992 -0.0688 2.1547 H 1 noname 0.0280 48 H13 -1.9610 0.0786 3.8018 H 1 noname 0.0629 49 H14 0.1422 3.0820 7.2159 H 1 noname 0.0283 50 H15 1.6284 4.2433 7.1323 H 1 noname 0.0283 51 H16 3.0644 1.8207 10.7043 H 1 noname 0.0394 52 H17 2.8037 0.6941 9.3511 H 1 noname 0.0394 53 H18 4.2197 1.7726 9.3511 H 1 noname 0.0394 54 H19 1.3852 2.9400 10.7498 H 1 noname 0.0394 55 H20 0.8144 3.9881 9.4292 H 1 noname 0.0394 56 H21 0.4078 2.2552 9.4292 H 1 noname 0.0394 57 H22 -4.5146 0.4598 0.4990 H 1 noname 0.1061 58 H23 -2.6207 -2.4094 -2.6796 H 1 noname 0.0329 59 H24 -1.5766 -3.5629 -1.6102 H 1 noname 0.0329 60 H25 -3.8801 -4.0702 -0.5419 H 1 noname 0.0234 61 H26 -4.5526 -3.4667 -2.0755 H 1 noname 0.0234 62 H27 -3.4535 -4.8668 -2.0755 H 1 noname 0.0234 63 H28 2.8509 -3.6493 0.8912 H 1 noname 0.0853 64 H29 0.2511 -5.5713 -2.0640 H 1 noname 0.0637 65 H30 2.0537 -7.2609 -2.5789 H 1 noname 0.0656 66 H31 4.2190 -8.2051 -1.4245 H 1 noname 0.1257 67 H32 5.3679 -6.8859 -1.4245 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 9 5 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 15 1 16 11 16 2 17 13 16 1 18 14 17 1 19 14 18 1 20 16 19 1 21 19 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 21 24 2 26 22 25 2 27 23 26 3 28 24 27 1 29 24 25 1 30 26 28 1 31 27 29 1 32 28 30 2 33 28 31 1 34 30 32 1 35 31 33 2 36 32 34 2 37 33 34 1 38 34 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 8 40 1 44 9 41 1 45 10 42 1 46 10 43 1 47 11 44 1 48 12 45 1 49 12 46 1 50 12 47 1 51 13 48 1 52 15 49 1 53 15 50 1 54 17 51 1 55 17 52 1 56 17 53 1 57 18 54 1 58 18 55 1 59 18 56 1 60 22 57 1 61 27 58 1 62 27 59 1 63 29 60 1 64 29 61 1 65 29 62 1 66 30 63 1 67 31 64 1 68 33 65 1 69 35 66 1 70 35 67 1 @SUBSTRUCTURE 1 noname 1