@MOLECULE 70679123 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.2845 -1.2930 0.1502 O.2 1 noname -0.2719 2 N1 -0.3623 0.2523 0.1306 N.3 1 noname -0.1203 3 N2 -1.3930 4.3951 0.1322 N.2 1 noname -0.2443 4 N3 3.8727 3.8216 -0.4911 N.1 1 noname -0.1831 5 C1 2.0645 0.8367 -0.1456 C.2 1 noname 0.0532 6 C2 0.2943 2.6388 -0.0455 C.2 1 noname 0.0105 7 C3 0.9891 -0.0827 0.0472 C.2 1 noname 0.1088 8 C4 1.6425 2.1988 -0.1664 C.2 1 noname 0.0132 9 C5 -0.6823 1.6079 0.0682 C.2 1 noname 0.0059 10 C6 3.4654 0.4554 -0.3247 C.2 1 noname 0.0055 11 C7 -1.3337 -0.7844 0.2725 C.2 1 noname -0.0180 12 C8 -0.0514 4.0344 -0.0241 C.2 1 noname 0.0162 13 C9 4.5047 1.4648 -0.4862 C.2 1 noname 0.0143 14 C10 3.8709 -0.9403 -0.3401 C.2 1 noname -0.0266 15 C11 -1.1864 -2.0796 -0.3686 C.2 1 noname -0.0307 16 C12 -2.5103 -0.5693 1.0832 C.2 1 noname -0.0307 17 C13 5.8790 1.1181 -0.6412 C.2 1 noname -0.0122 18 C14 0.9200 5.0910 -0.1651 C.2 1 noname -0.0161 19 C15 5.2334 -1.3176 -0.4920 C.2 1 noname -0.0449 20 C16 -2.1557 -3.1103 -0.2176 C.2 1 noname -0.0528 21 C17 -3.5128 -1.5706 1.2330 C.2 1 noname -0.0528 22 C18 6.1970 -0.2722 -0.6366 C.2 1 noname -0.0407 23 C19 -3.3007 -2.8163 0.5761 C.2 1 noname -0.0585 24 C20 0.4486 6.4307 -0.1480 C.2 1 noname -0.0391 25 C21 -1.8947 5.6725 0.1553 C.2 1 noname -0.0009 26 C22 -0.9356 6.7238 0.0079 C.2 1 noname -0.0297 27 C23 4.1700 2.7127 -0.4888 C.1 1 noname 0.0652 28 H1 2.3624 2.9129 -0.2766 H 1 noname 0.0638 29 H2 -1.6660 1.8752 0.1059 H 1 noname 0.0767 30 H3 3.1614 -1.6662 -0.2395 H 1 noname 0.0629 31 H4 -0.3631 -2.2556 -0.9445 H 1 noname 0.0639 32 H5 -2.6264 0.3241 1.5615 H 1 noname 0.0639 33 H6 6.6006 1.8307 -0.7503 H 1 noname 0.0636 34 H7 1.9127 4.8831 -0.2735 H 1 noname 0.0645 35 H8 5.5128 -2.2986 -0.4975 H 1 noname 0.0622 36 H9 -2.0353 -4.0217 -0.6595 H 1 noname 0.0623 37 H10 -4.3507 -1.4016 1.7895 H 1 noname 0.0623 38 H11 7.1760 -0.5377 -0.7436 H 1 noname 0.0623 39 H12 -4.0111 -3.5408 0.6804 H 1 noname 0.0622 40 H13 1.1143 7.1969 -0.2492 H 1 noname 0.0623 41 H14 -2.8905 5.8608 0.2705 H 1 noname 0.0839 42 H15 -1.2475 7.6949 0.0147 H 1 noname 0.0638 @BOND 1 1 7 2 2 2 7 1 3 2 9 1 4 2 11 1 5 3 12 1 6 3 25 2 7 4 27 3 8 5 7 1 9 5 8 2 10 5 10 1 11 6 8 1 12 6 9 2 13 6 12 1 14 8 28 1 15 9 29 1 16 10 13 1 17 10 14 2 18 11 15 2 19 11 16 1 20 12 18 2 21 13 17 2 22 13 27 1 23 14 19 1 24 14 30 1 25 15 20 1 26 15 31 1 27 16 21 2 28 16 32 1 29 17 22 1 30 17 33 1 31 18 24 1 32 18 34 1 33 19 22 2 34 19 35 1 35 20 23 2 36 20 36 1 37 21 23 1 38 21 37 1 39 22 38 1 40 23 39 1 41 24 26 2 42 24 40 1 43 25 26 1 44 25 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1