@MOLECULE 111735 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.6103 -1.3762 3.5117 O.3 1 noname -0.3768 2 C1 1.2264 -0.2232 4.0661 C.3 1 noname 0.1043 3 C2 0.9513 -2.5149 4.2885 C.3 1 noname 0.0362 4 C3 0.8758 0.9476 3.2674 C.2 1 noname 0.0225 5 N1 -0.3625 1.4249 3.0367 N.2 1 noname -0.1514 6 N2 1.7228 1.7597 2.6190 N.3 1 noname 0.0134 7 N3 -0.3083 2.4918 2.2994 N.2 1 noname -0.1539 8 C4 0.9858 2.7339 2.0557 C.2 1 noname 0.0179 9 C5 3.1505 1.6239 2.5368 C.3 1 noname -0.0313 10 C6 1.6014 3.8567 1.3067 C.3 1 noname 0.0629 11 C7 3.6991 2.3548 1.2719 C.3 1 noname 0.0213 12 N4 2.8943 3.4542 0.7485 N.3 1 noname -0.0839 13 C8 3.3874 4.0797 -0.3743 C.2 1 noname 0.0567 14 N5 4.6387 4.6512 -0.3376 N.2 1 noname -0.2397 15 C9 2.6238 4.1080 -1.5847 C.2 1 noname 0.0235 16 C10 5.2165 5.2434 -1.4238 C.2 1 noname 0.0411 17 C11 1.4232 3.5985 -1.6838 C.1 1 noname -0.0111 18 C12 3.2457 4.7152 -2.7000 C.2 1 noname 0.0320 19 N6 4.4983 5.2497 -2.5827 N.2 1 noname -0.2605 20 C13 0.3259 3.1340 -1.7299 C.1 1 noname -0.0264 21 C14 2.5475 4.7716 -3.9810 C.3 1 noname 0.0469 22 C15 -0.8428 2.6278 -1.7946 C.2 1 noname -0.0258 23 C16 1.7273 6.0608 -4.0586 C.3 1 noname -0.0597 24 C17 -1.0141 1.2227 -1.6343 C.2 1 noname 0.0130 25 C18 -1.9694 3.4784 -2.0342 C.2 1 noname -0.0243 26 N7 -2.2959 0.7259 -1.7187 N.2 1 noname -0.2633 27 C19 -3.2881 2.9341 -2.1165 C.2 1 noname -0.0315 28 C20 -3.4099 1.5244 -1.9498 C.2 1 noname 0.0173 29 N8 -4.6221 0.9573 -2.0169 N.3 1 noname -0.1209 30 H1 0.7851 -0.0853 5.0531 H 1 noname 0.0649 31 H2 2.3014 -0.3729 3.9659 H 1 noname 0.0649 32 H3 0.8773 -2.2678 5.3475 H 1 noname 0.0529 33 H4 0.2666 -3.3309 4.0571 H 1 noname 0.0529 34 H5 1.9718 -2.8202 4.0571 H 1 noname 0.0529 35 H6 3.5350 2.1398 3.4167 H 1 noname 0.0487 36 H7 3.3265 0.5556 2.4110 H 1 noname 0.0487 37 H8 0.9511 4.0619 0.4564 H 1 noname 0.0516 38 H9 1.8124 4.6414 2.0333 H 1 noname 0.0516 39 H10 4.6318 2.8337 1.5699 H 1 noname 0.0451 40 H11 3.6963 1.6226 0.4644 H 1 noname 0.0451 41 H12 6.2084 5.6919 -1.3681 H 1 noname 0.1062 42 H13 3.3244 4.8292 -4.7434 H 1 noname 0.0329 43 H14 1.8477 3.9359 -3.9780 H 1 noname 0.0329 44 H15 1.5046 6.4109 -3.0506 H 1 noname 0.0234 45 H16 2.2975 6.8227 -4.5901 H 1 noname 0.0234 46 H17 0.7956 5.8673 -4.5901 H 1 noname 0.0234 47 H18 -0.1824 0.5424 -1.4510 H 1 noname 0.0853 48 H19 -1.8217 4.5516 -2.1553 H 1 noname 0.0637 49 H20 -4.1592 3.5638 -2.2978 H 1 noname 0.0656 50 H21 -5.4496 1.5358 -2.0422 H 1 noname 0.1257 51 H22 -4.7083 -0.0487 -2.0422 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 7 8 2 10 8 10 1 11 9 11 1 12 10 12 1 13 11 12 1 14 12 13 1 15 13 14 2 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 2 20 16 19 2 21 17 20 3 22 18 21 1 23 18 19 1 24 20 22 1 25 21 23 1 26 22 24 2 27 22 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 28 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 3 34 1 38 9 35 1 39 9 36 1 40 10 37 1 41 10 38 1 42 11 39 1 43 11 40 1 44 16 41 1 45 21 42 1 46 21 43 1 47 23 44 1 48 23 45 1 49 23 46 1 50 24 47 1 51 25 48 1 52 27 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1