@MOLECULE 116184 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.8186 -6.0117 0.5197 Cl 1 noname -0.0713 2 C1 -2.3381 -6.0518 -0.2880 C.2 1 noname 0.0350 3 C2 -1.5323 -4.8837 -0.4413 C.2 1 noname 0.0289 4 C3 -1.8220 -7.2575 -0.8565 C.2 1 noname 0.0134 5 C4 -2.1207 -3.6209 0.0504 C.2 1 noname 0.0252 6 C5 -0.2430 -4.9029 -1.0717 C.2 1 noname -0.0010 7 C6 -0.5487 -7.3109 -1.5494 C.2 1 noname -0.0049 8 O1 -3.2684 -3.5893 0.5447 O.2 1 noname -0.2930 9 N1 -1.2984 -2.3924 -0.0645 N.3 1 noname -0.0663 10 C7 0.2305 -6.1094 -1.6235 C.2 1 noname -0.0162 11 C8 0.0084 -8.5117 -2.1653 C.2 1 noname 0.0475 12 C9 -1.6829 -1.4175 0.9897 C.3 1 noname 0.0067 13 C10 -1.2894 -1.8216 -1.4529 C.3 1 noname 0.0067 14 N2 1.1978 -8.3955 -2.8791 N.2 1 noname -0.2227 15 C11 -0.5511 -9.8342 -2.0918 C.2 1 noname 0.0402 16 C12 -0.5036 -0.4201 1.1281 C.3 1 noname -0.0317 17 C13 -0.4170 -0.5429 -1.6014 C.3 1 noname -0.0317 18 C14 1.8418 -9.4395 -3.4729 C.2 1 noname 0.0454 19 C15 -1.6497 -10.1332 -1.4829 C.1 1 noname -0.0101 20 C16 0.1236 -10.9077 -2.7051 C.2 1 noname 0.0369 21 C17 -0.0058 0.1265 -0.2498 C.3 1 noname -0.0018 22 N3 1.2909 -10.6792 -3.3688 N.2 1 noname -0.2313 23 C18 -2.6738 -10.2752 -0.8854 C.1 1 noname -0.0269 24 C19 -0.4253 -12.2584 -2.6297 C.3 1 noname 0.0467 25 C20 1.4942 0.4145 -0.2211 C.3 1 noname 0.0049 26 C21 -0.2043 1.6305 -0.3728 C.3 1 noname 0.0049 27 C22 -3.7981 -10.4114 -0.2207 C.2 1 noname -0.0258 28 C23 -0.6987 -12.7774 -4.0429 C.3 1 noname -0.0597 29 N4 1.2486 1.8500 -0.4234 N.3 1 noname -0.3051 30 C24 -3.7863 -10.3503 1.2036 C.2 1 noname 0.0129 31 C25 -5.0034 -10.6758 -0.9346 C.2 1 noname -0.0243 32 C26 1.6715 2.5889 0.7651 C.3 1 noname -0.0133 33 N5 -4.9998 -10.5682 1.8147 N.2 1 noname -0.2633 34 C27 -6.2333 -10.8947 -0.2704 C.2 1 noname -0.0315 35 C28 -6.1838 -10.8307 1.1558 C.2 1 noname 0.0173 36 N6 -7.3037 -11.0285 1.8646 N.3 1 noname -0.1209 37 H1 -2.4181 -8.1648 -0.7585 H 1 noname 0.0645 38 H2 0.3733 -4.0058 -1.1311 H 1 noname 0.0631 39 H3 1.2055 -6.1134 -2.1106 H 1 noname 0.0629 40 H4 -2.5452 -0.8699 0.6094 H 1 noname 0.0436 41 H5 -1.7611 -1.9788 1.9208 H 1 noname 0.0436 42 H6 -0.8240 -2.5877 -2.0730 H 1 noname 0.0436 43 H7 -2.3188 -1.5178 -1.6428 H 1 noname 0.0436 44 H8 -0.9005 0.4381 1.6704 H 1 noname 0.0286 45 H9 0.3246 -0.9929 1.5453 H 1 noname 0.0286 46 H10 0.5132 -0.8756 -2.0621 H 1 noname 0.0286 47 H11 -1.0485 0.1842 -2.1119 H 1 noname 0.0286 48 H12 2.7738 -9.2870 -4.0172 H 1 noname 0.1061 49 H13 0.3608 -12.8778 -2.1979 H 1 noname 0.0329 50 H14 -1.3853 -12.1640 -2.1223 H 1 noname 0.0329 51 H15 1.9051 0.2414 0.7735 H 1 noname 0.0436 52 H16 1.9886 -0.0077 -1.0960 H 1 noname 0.0436 53 H17 -0.6550 1.8853 -1.3320 H 1 noname 0.0436 54 H18 -0.6135 2.0446 0.5488 H 1 noname 0.0436 55 H19 -0.6974 -13.8673 -4.0362 H 1 noname 0.0234 56 H20 -1.6705 -12.4172 -4.3805 H 1 noname 0.0234 57 H21 0.0771 -12.4172 -4.7186 H 1 noname 0.0234 58 H22 -2.8940 -10.1471 1.7958 H 1 noname 0.0853 59 H23 -4.9839 -10.7117 -2.0239 H 1 noname 0.0637 60 H24 1.9507 1.8858 1.5499 H 1 noname 0.0394 61 H25 2.5280 3.2159 0.5175 H 1 noname 0.0394 62 H26 0.8511 3.2159 1.1142 H 1 noname 0.0394 63 H27 -7.1534 -11.0983 -0.8183 H 1 noname 0.0656 64 H28 -7.8779 -10.2417 2.1317 H 1 noname 0.1257 65 H29 -7.5736 -11.9644 2.1317 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 17 21 1 23 18 22 2 24 19 23 3 25 20 24 1 26 20 22 1 27 21 25 1 28 21 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 29 1 33 27 30 2 34 27 31 1 35 29 32 1 36 30 33 1 37 31 34 2 38 33 35 2 39 34 35 1 40 35 36 1 41 4 37 1 42 6 38 1 43 10 39 1 44 12 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 16 44 1 49 16 45 1 50 17 46 1 51 17 47 1 52 18 48 1 53 24 49 1 54 24 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 28 56 1 61 28 57 1 62 30 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 34 63 1 68 36 64 1 69 36 65 1 @SUBSTRUCTURE 1 noname 1