@MOLECULE 118796418 54 55 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8378 4.7656 2.4915 O.2 1 noname -0.2922 2 O2 1.8249 4.6395 0.3215 O.2 1 noname -0.2934 3 N1 -0.4070 4.8321 0.0063 N.3 1 noname -0.0676 4 N2 1.3685 0.6148 -0.4905 N.3 1 noname -0.0341 5 N3 -2.9029 6.5883 1.7419 N.3 1 noname -0.0850 6 C1 -0.8392 7.2094 -0.2128 C.3 1 noname -0.0139 7 C2 -0.6589 6.0012 0.7969 C.3 1 noname 0.0926 8 C3 0.4272 7.4260 -1.0940 C.3 1 noname -0.0582 9 C4 -0.8716 8.5181 0.6424 C.3 1 noname -0.0582 10 C5 -2.0546 6.9828 -1.2051 C.3 1 noname -0.0582 11 C6 0.6860 2.7343 -0.2839 C.2 1 noname 0.0069 12 C7 2.2309 -0.5116 -0.5619 C.3 1 noname -0.0538 13 C8 0.0263 0.6300 -0.6676 C.2 1 noname -0.0728 14 C9 -0.4289 1.9418 -0.5525 C.2 1 noname -0.0116 15 C10 -1.8276 5.7603 1.7208 C.2 1 noname 0.0416 16 C11 0.7354 4.1072 0.0011 C.2 1 noname 0.0234 17 C12 2.7362 -0.6798 -1.9990 C.3 1 noname -0.0370 18 C13 1.7776 1.8684 -0.2214 C.2 1 noname -0.0603 19 C14 3.6351 -1.9092 -2.0693 C.3 1 noname -0.0520 20 C15 -0.8804 -0.4146 -0.9176 C.2 1 noname -0.0415 21 C16 -1.8080 2.2348 -0.6795 C.2 1 noname -0.0336 22 C17 4.1522 -2.0581 -3.4997 C.3 1 noname -0.0561 23 C18 -2.2562 -0.1275 -1.0001 C.2 1 noname -0.0508 24 C19 -2.7142 1.1972 -0.8917 C.2 1 noname -0.0531 25 C20 5.0552 -3.2897 -3.5774 C.3 1 noname -0.0654 26 H1 0.2132 6.1587 1.4502 H 1 noname 0.0572 27 H2 -1.2105 9.3843 0.0779 H 1 noname 0.0236 28 H3 -2.2607 7.9069 -1.7602 H 1 noname 0.0236 29 H4 -2.9768 6.6467 -0.7044 H 1 noname 0.0236 30 H5 -1.7776 6.1892 -1.8990 H 1 noname 0.0236 31 H6 -1.5194 8.3714 1.5066 H 1 noname 0.0236 32 H7 0.1300 8.6976 1.0331 H 1 noname 0.0236 33 H8 0.2597 8.2636 -1.7711 H 1 noname 0.0236 34 H9 0.6252 6.5243 -1.6735 H 1 noname 0.0236 35 H10 1.2827 7.6417 -0.4539 H 1 noname 0.0236 36 H11 -1.1020 4.5693 -0.6129 H 1 noname 0.1322 37 H12 1.6857 -1.4063 -0.2614 H 1 noname 0.0472 38 H13 3.1209 -0.3671 0.0505 H 1 noname 0.0472 39 H14 1.8871 -0.8118 -2.6696 H 1 noname 0.0283 40 H15 3.2888 0.1991 -2.3309 H 1 noname 0.0283 41 H16 2.7364 2.1552 0.0121 H 1 noname 0.0799 42 H17 3.0615 -2.7948 -1.7962 H 1 noname 0.0267 43 H18 4.4854 -1.8205 -1.3930 H 1 noname 0.0267 44 H19 -0.5543 -1.3716 -1.0236 H 1 noname 0.0642 45 H20 -2.1970 3.1669 -0.6124 H 1 noname 0.0629 46 H21 3.3094 -2.1820 -4.1796 H 1 noname 0.0264 47 H22 4.7226 -1.1716 -3.7769 H 1 noname 0.0264 48 H23 -2.8677 7.4209 1.2085 H 1 noname 0.1271 49 H24 -3.6833 6.4146 2.2994 H 1 noname 0.1271 50 H25 -2.9306 -0.8736 -1.1253 H 1 noname 0.0623 51 H26 -3.7071 1.4194 -0.9537 H 1 noname 0.0622 52 H27 5.4283 -3.4030 -4.5952 H 1 noname 0.0230 53 H28 4.4854 -4.1761 -3.2985 H 1 noname 0.0230 54 H29 5.8954 -3.1679 -2.8938 H 1 noname 0.0230 @BOND 1 1 15 2 2 2 16 2 3 7 3 1 4 3 16 1 5 3 36 1 6 4 12 1 7 4 13 1 8 4 18 1 9 5 15 1 10 5 48 1 11 5 49 1 12 6 7 1 13 6 8 1 14 6 9 1 15 6 10 1 16 7 15 1 17 7 26 1 18 8 33 1 19 8 34 1 20 8 35 1 21 9 27 1 22 9 31 1 23 9 32 1 24 10 28 1 25 10 29 1 26 10 30 1 27 11 14 1 28 11 16 1 29 11 18 2 30 12 17 1 31 12 37 1 32 12 38 1 33 13 14 1 34 13 20 2 35 14 21 2 36 17 19 1 37 17 39 1 38 17 40 1 39 18 41 1 40 19 22 1 41 19 42 1 42 19 43 1 43 20 23 1 44 20 44 1 45 21 24 1 46 21 45 1 47 22 25 1 48 22 46 1 49 22 47 1 50 23 24 2 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 @SUBSTRUCTURE 1 noname 1