@MOLECULE 127352 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7085 3.4416 -3.8803 O.2 1 noname -0.2481 2 C1 0.4405 3.0487 -3.5841 C.2 1 noname 0.1386 3 N1 0.7860 1.7265 -3.5047 N.3 1 noname -0.0926 4 N2 1.4664 3.8890 -3.3101 N.3 1 noname -0.1007 5 C2 -0.0223 0.6017 -3.7453 C.2 1 noname -0.0155 6 C3 2.1145 1.7701 -3.1878 C.2 1 noname 0.0686 7 C4 2.5182 3.1039 -3.0398 C.2 1 noname 0.0569 8 C5 1.4345 5.2987 -3.3092 C.3 1 noname 0.0008 9 C6 -1.0195 0.5903 -4.7948 C.2 1 noname -0.0237 10 C7 0.1682 -0.6108 -2.9768 C.2 1 noname -0.0237 11 C8 3.1299 0.7743 -3.0951 C.2 1 noname 0.0568 12 C9 3.8257 3.4904 -2.6667 C.2 1 noname 0.0390 13 C10 -1.7643 -0.5912 -5.1143 C.2 1 noname -0.0413 14 C11 -0.5355 -1.8143 -3.2942 C.2 1 noname -0.0413 15 N3 2.9973 -0.4443 -3.6377 N.2 1 noname -0.2174 16 C12 4.4280 1.1444 -2.6124 C.2 1 noname 0.0274 17 N4 4.7151 2.4719 -2.4136 N.2 1 noname -0.2279 18 C13 -1.4866 -1.7773 -4.3618 C.2 1 noname -0.0392 19 C14 3.9803 -1.3834 -3.6887 C.2 1 noname 0.0259 20 C15 5.4510 0.1612 -2.4791 C.2 1 noname 0.0048 21 C16 -2.2057 -3.0024 -4.6989 C.3 1 noname 0.0766 22 C17 3.7248 -2.4648 -4.6049 C.2 1 noname -0.0312 23 C18 5.2155 -1.1309 -3.0015 C.2 1 noname -0.0029 24 C19 -1.5048 -3.6964 -5.6382 C.1 1 noname 0.0683 25 C20 -3.5870 -2.6471 -5.2527 C.3 1 noname -0.0426 26 C21 -2.3653 -3.8621 -3.4434 C.3 1 noname -0.0426 27 C22 2.8058 -2.3301 -5.7053 C.2 1 noname 0.0183 28 C23 4.4447 -3.7065 -4.5453 C.2 1 noname -0.0189 29 N5 -0.9140 -4.2813 -6.4299 N.1 1 noname -0.1923 30 N6 2.6644 -3.3559 -6.6170 N.2 1 noname -0.2592 31 C24 4.3073 -4.7683 -5.4845 C.2 1 noname -0.0270 32 C25 3.3775 -4.5366 -6.5321 C.2 1 noname 0.0324 33 N7 3.1870 -5.4846 -7.4598 N.3 1 noname -0.1027 34 C26 3.5120 -4.9697 -8.7315 C.3 1 noname -0.0073 35 C27 1.8364 -5.8894 -7.4477 C.3 1 noname -0.0073 36 H1 1.4263 5.6613 -2.2813 H 1 noname 0.0404 37 H2 2.3160 5.6824 -3.8228 H 1 noname 0.0404 38 H3 0.5365 5.6421 -3.8228 H 1 noname 0.0404 39 H4 -1.2157 1.5000 -5.3624 H 1 noname 0.0639 40 H5 0.8611 -0.6179 -2.1355 H 1 noname 0.0639 41 H6 4.1356 4.5317 -2.5778 H 1 noname 0.0857 42 H7 -2.5165 -0.5878 -5.9031 H 1 noname 0.0626 43 H8 -0.3521 -2.7336 -2.7380 H 1 noname 0.0626 44 H9 6.3956 0.3930 -1.9869 H 1 noname 0.0646 45 H10 5.9661 -1.9115 -2.8778 H 1 noname 0.0646 46 H11 -4.2752 -2.4700 -4.4262 H 1 noname 0.0250 47 H12 -3.5132 -1.7471 -5.8632 H 1 noname 0.0250 48 H13 -3.9567 -3.4709 -5.8632 H 1 noname 0.0250 49 H14 -2.3304 -4.9163 -3.7180 H 1 noname 0.0250 50 H15 -1.5567 -3.6412 -2.7466 H 1 noname 0.0250 51 H16 -3.3225 -3.6412 -2.9711 H 1 noname 0.0250 52 H17 2.2044 -1.4328 -5.8512 H 1 noname 0.0847 53 H18 5.1480 -3.8541 -3.7258 H 1 noname 0.0631 54 H19 4.8754 -5.6953 -5.4068 H 1 noname 0.0656 55 H20 3.6886 -5.7937 -9.4228 H 1 noname 0.0398 56 H21 2.6870 -4.3587 -9.0978 H 1 noname 0.0398 57 H22 4.4115 -4.3587 -8.6571 H 1 noname 0.0398 58 H23 1.4968 -5.9912 -6.4169 H 1 noname 0.0398 59 H24 1.2287 -5.1425 -7.9584 H 1 noname 0.0398 60 H25 1.7397 -6.8475 -7.9584 H 1 noname 0.0398 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 7 2 12 7 12 1 13 9 13 1 14 10 14 2 15 11 15 2 16 11 16 1 17 12 17 2 18 13 18 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 17 1 23 18 21 1 24 19 22 1 25 19 23 2 26 20 23 1 27 21 24 1 28 21 25 1 29 21 26 1 30 22 27 2 31 22 28 1 32 24 29 3 33 27 30 1 34 28 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 33 34 1 39 33 35 1 40 8 36 1 41 8 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 20 44 1 49 23 45 1 50 25 46 1 51 25 47 1 52 25 48 1 53 26 49 1 54 26 50 1 55 26 51 1 56 27 52 1 57 28 53 1 58 31 54 1 59 34 55 1 60 34 56 1 61 34 57 1 62 35 58 1 63 35 59 1 64 35 60 1 @SUBSTRUCTURE 1 noname 1