@MOLECULE 71751896 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 7.8107 5.7178 -3.4204 S 1 noname -0.0903 2 S2 8.5355 10.4468 10.0969 S 1 noname -0.0960 3 O1 7.1449 4.4661 -2.6652 O.2 1 noname -0.1941 4 O2 9.1732 5.2031 -4.0994 O.2 1 noname -0.1941 5 O3 11.1043 10.8950 -1.5129 O.2 1 noname -0.2874 6 O4 9.6831 10.4665 11.2263 O.2 1 noname -0.1946 7 O5 7.7183 11.8340 10.1077 O.2 1 noname -0.1946 8 O6 13.4285 11.9788 -0.9023 O.3 1 noname -0.2149 9 O7 13.1348 13.2471 0.9356 O.2 1 noname -0.2532 10 N1 6.7464 6.1993 -4.6807 N.3 1 noname 0.1041 11 N2 10.7052 10.9861 4.7075 N.3 1 noname 0.0155 12 N3 10.2419 10.3897 3.7176 N.2 1 noname -0.2835 13 N4 7.4719 9.0781 10.2961 N.3 1 noname 0.1038 14 N5 5.5409 6.0823 -6.6774 N.2 1 noname -0.2440 15 N6 5.6258 7.7905 11.0695 N.2 1 noname -0.2440 16 C1 9.2714 8.9024 -0.4981 C.2 1 noname -0.0059 17 C2 9.9902 9.8024 0.3159 C.2 1 noname 0.0469 18 C3 8.2298 7.0010 -2.2804 C.2 1 noname 0.0275 19 C4 9.2678 7.5075 -0.1333 C.2 1 noname -0.0136 20 C5 8.6579 9.3401 -1.7327 C.2 1 noname -0.0136 21 C6 8.7458 6.5430 -1.0308 C.2 1 noname 0.0202 22 C7 8.1385 8.3811 -2.6480 C.2 1 noname 0.0202 23 C8 9.8769 9.7639 1.6678 C.2 1 noname 0.0255 24 C9 10.9818 10.7308 -0.2798 C.2 1 noname 0.1132 25 C10 10.6089 10.5107 2.5060 C.2 1 noname 0.0210 26 C11 11.8021 11.4358 0.7003 C.2 1 noname 0.1177 27 C12 9.2924 10.4704 8.5123 C.2 1 noname -0.0011 28 C13 11.6012 11.3057 2.0280 C.2 1 noname 0.0567 29 C14 10.1402 10.8282 5.9122 C.2 1 noname 0.0088 30 C15 10.4188 11.3240 8.2796 C.2 1 noname 0.0165 31 C16 8.5716 9.8027 7.4877 C.2 1 noname 0.0165 32 C17 10.8498 11.5156 6.9393 C.2 1 noname -0.0245 33 C18 8.9909 9.9913 6.1533 C.2 1 noname -0.0245 34 C19 6.4116 5.4790 -5.7893 C.2 1 noname 0.0337 35 C20 12.7999 12.2492 0.2614 C.2 1 noname 0.1199 36 C21 6.3457 8.9890 11.0408 C.2 1 noname 0.0337 37 C22 6.9069 4.1635 -6.0740 C.2 1 noname -0.0136 38 C23 5.8398 10.1017 11.7914 C.2 1 noname -0.0136 39 C24 6.4681 3.5445 -7.2765 C.2 1 noname -0.0408 40 C25 5.0899 5.5146 -7.8495 C.2 1 noname -0.0032 41 C26 4.6085 9.9325 12.4744 C.2 1 noname -0.0408 42 C27 5.5676 4.2093 -8.1590 C.2 1 noname -0.0431 43 C28 4.4322 7.5810 11.7220 C.2 1 noname -0.0032 44 C29 3.9139 8.6888 12.4264 C.2 1 noname -0.0431 45 H1 9.6406 7.2151 0.7699 H 1 noname 0.0629 46 H2 8.5975 10.3354 -1.9475 H 1 noname 0.0629 47 H3 8.7391 5.5516 -0.7911 H 1 noname 0.0639 48 H4 7.7173 8.6668 -3.5320 H 1 noname 0.0639 49 H5 9.2112 9.1448 2.0597 H 1 noname 0.0653 50 H6 12.1838 11.7952 2.6613 H 1 noname 0.0655 51 H7 5.9468 6.5916 -4.2965 H 1 noname 0.1522 52 H8 10.8983 11.7818 9.0547 H 1 noname 0.0640 53 H9 7.7751 9.2051 7.7091 H 1 noname 0.0640 54 H10 11.6389 12.1235 6.7200 H 1 noname 0.0640 55 H11 8.4945 9.5477 5.3804 H 1 noname 0.0640 56 H12 10.7825 11.9322 4.5081 H 1 noname 0.1559 57 H13 7.9998 8.2724 10.4103 H 1 noname 0.1522 58 H14 7.5490 3.6902 -5.4383 H 1 noname 0.0656 59 H15 6.3485 10.9849 11.8326 H 1 noname 0.0656 60 H16 6.8030 2.6101 -7.5113 H 1 noname 0.0624 61 H17 4.4438 6.0066 -8.4667 H 1 noname 0.0839 62 H18 4.2156 10.7095 13.0058 H 1 noname 0.0624 63 H19 5.2638 3.7477 -9.0163 H 1 noname 0.0638 64 H20 3.9522 6.6814 11.6980 H 1 noname 0.0839 65 H21 13.7975 12.7095 -1.4412 H 1 noname 0.2216 66 H22 3.0217 8.5972 12.9123 H 1 noname 0.0638 @BOND 1 1 3 2 2 1 4 2 3 1 10 1 4 1 18 1 5 2 6 2 6 2 7 2 7 2 13 1 8 2 27 1 9 5 24 2 10 8 35 1 11 8 65 1 12 9 35 2 13 10 34 1 14 10 51 1 15 11 12 1 16 11 29 1 17 11 56 1 18 12 25 2 19 13 36 1 20 13 57 1 21 14 34 1 22 14 40 2 23 15 36 1 24 15 43 2 25 16 17 1 26 16 19 2 27 16 20 1 28 17 23 2 29 17 24 1 30 18 21 2 31 18 22 1 32 19 21 1 33 19 45 1 34 20 22 2 35 20 46 1 36 21 47 1 37 22 48 1 38 23 25 1 39 23 49 1 40 24 26 1 41 25 28 1 42 26 28 2 43 26 35 1 44 27 30 2 45 27 31 1 46 28 50 1 47 29 32 2 48 29 33 1 49 30 32 1 50 30 52 1 51 31 33 2 52 31 53 1 53 32 54 1 54 33 55 1 55 34 37 2 56 36 38 2 57 37 39 1 58 37 58 1 59 38 41 1 60 38 59 1 61 39 42 2 62 39 60 1 63 40 42 1 64 40 61 1 65 41 44 2 66 41 62 1 67 42 63 1 68 43 44 1 69 43 64 1 70 44 66 1 @SUBSTRUCTURE 1 noname 1