@MOLECULE 71587942 52 56 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.2771 3.3231 -0.4326 Cl 1 noname -0.0846 2 O1 -0.3613 -1.0827 -3.8827 O.2 1 noname -0.2944 3 N1 -2.4322 -1.9218 -2.9326 N.3 1 noname -0.0752 4 N2 -6.5643 -4.4704 -3.9765 N.2 1 noname -0.2538 5 C1 0.8251 0.6444 -0.1415 C.3 1 noname -0.0031 6 C2 -0.9784 -0.6952 -1.4866 C.3 1 noname 0.0453 7 C3 -0.6231 -1.2446 1.0085 C.3 1 noname -0.0393 8 C4 -1.7303 0.9769 0.3407 C.3 1 noname -0.0393 9 C5 0.4118 0.0130 -1.5221 C.3 1 noname -0.0295 10 C6 0.7524 -0.5352 0.9080 C.3 1 noname -0.0406 11 C7 -0.3155 1.6641 0.2539 C.3 1 noname -0.0406 12 C8 -0.9230 -1.8417 -0.4088 C.3 1 noname -0.0363 13 C9 -2.0649 0.3608 -1.0588 C.3 1 noname -0.0363 14 C10 -1.6819 -0.1586 1.4211 C.3 1 noname -0.0474 15 C11 2.2015 1.3108 -0.2175 C.2 1 noname -0.0480 16 C12 -1.1519 -1.2235 -2.9248 C.2 1 noname 0.0416 17 C13 2.4546 2.3978 -1.1534 C.2 1 noname -0.0449 18 C14 3.2969 0.8950 0.6333 C.2 1 noname -0.0449 19 C15 3.7253 3.0386 -1.2341 C.2 1 noname -0.0254 20 C16 4.5766 1.5103 0.5826 C.2 1 noname -0.0254 21 C17 -2.8532 -2.5389 -4.1819 C.3 1 noname 0.0279 22 C18 4.7662 2.5765 -0.3553 C.2 1 noname -0.0125 23 C19 -4.1618 -3.2085 -4.0721 C.2 1 noname -0.0284 24 C20 -4.6417 -3.8399 -5.2633 C.2 1 noname -0.0181 25 C21 -4.8954 -3.2159 -2.8372 C.2 1 noname -0.0181 26 C22 -5.9077 -4.5000 -5.1975 C.2 1 noname -0.0006 27 C23 -6.1447 -3.8765 -2.8014 C.2 1 noname -0.0006 28 H1 -0.5110 -2.0267 1.7718 H 1 noname 0.0303 29 H2 -2.4843 1.7145 0.6264 H 1 noname 0.0303 30 H3 0.4053 0.7880 -2.2886 H 1 noname 0.0286 31 H4 1.1712 -0.7142 -1.8095 H 1 noname 0.0286 32 H5 1.0431 -0.1652 1.8912 H 1 noname 0.0278 33 H6 1.5060 -1.2702 0.6252 H 1 noname 0.0278 34 H7 -0.3487 2.4730 -0.4759 H 1 noname 0.0278 35 H8 -0.0675 2.1005 1.2214 H 1 noname 0.0278 36 H9 -1.8780 -2.3666 -0.3872 H 1 noname 0.0280 37 H10 -0.1578 -2.5704 -0.6762 H 1 noname 0.0280 38 H11 -3.0427 -0.1193 -1.0200 H 1 noname 0.0280 39 H12 -2.0962 1.1571 -1.8025 H 1 noname 0.0280 40 H13 -2.6647 -0.6226 1.5046 H 1 noname 0.0272 41 H14 -1.4298 0.2572 2.3966 H 1 noname 0.0272 42 H15 1.7021 2.7090 -1.7677 H 1 noname 0.0626 43 H16 3.1442 0.1325 1.2933 H 1 noname 0.0626 44 H17 -2.9824 -1.9732 -2.1354 H 1 noname 0.1313 45 H18 3.8910 3.7994 -1.8929 H 1 noname 0.0638 46 H19 5.3341 1.2034 1.1928 H 1 noname 0.0638 47 H20 -2.8971 -1.7815 -4.9645 H 1 noname 0.0483 48 H21 -2.0887 -3.2018 -4.5871 H 1 noname 0.0483 49 H22 -4.1002 -3.8195 -6.1275 H 1 noname 0.0642 50 H23 -4.5238 -2.7557 -2.0062 H 1 noname 0.0642 51 H24 -6.3086 -4.9700 -6.0092 H 1 noname 0.0839 52 H25 -6.7076 -3.9129 -1.9516 H 1 noname 0.0839 @BOND 1 1 22 1 2 2 16 2 3 3 16 1 4 3 21 1 5 3 44 1 6 4 26 2 7 4 27 1 8 5 9 1 9 5 10 1 10 5 11 1 11 5 15 1 12 6 9 1 13 6 12 1 14 6 13 1 15 6 16 1 16 7 10 1 17 7 12 1 18 7 14 1 19 7 28 1 20 8 11 1 21 8 13 1 22 8 14 1 23 8 29 1 24 9 30 1 25 9 31 1 26 10 32 1 27 10 33 1 28 11 34 1 29 11 35 1 30 12 36 1 31 12 37 1 32 13 38 1 33 13 39 1 34 14 40 1 35 14 41 1 36 15 17 2 37 15 18 1 38 17 19 1 39 17 42 1 40 18 20 2 41 18 43 1 42 19 22 2 43 19 45 1 44 20 22 1 45 20 46 1 46 21 23 1 47 21 47 1 48 21 48 1 49 23 24 2 50 23 25 1 51 24 26 1 52 24 49 1 53 25 27 2 54 25 50 1 55 26 51 1 56 27 52 1 @SUBSTRUCTURE 1 noname 1