@MOLECULE 70382341 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.5576 0.3605 1.6214 O.2 1 noname -0.2685 2 N1 -0.5778 -2.0557 -0.8778 N.3 1 noname -0.2941 3 N2 1.5264 0.4799 0.4317 N.3 1 noname -0.1961 4 C1 0.9128 -2.2193 1.2480 C.3 1 noname -0.0003 5 C2 -0.1706 -1.3893 0.4275 C.3 1 noname 0.0550 6 C3 1.7890 -3.1522 0.3510 C.3 1 noname -0.0440 7 C4 0.3503 -0.0422 0.0457 C.2 1 noname -0.0246 8 C5 1.8424 -1.3338 2.1333 C.3 1 noname 0.0327 9 C6 0.2460 -3.2046 2.2258 C.3 1 noname -0.0481 10 C7 1.9270 -2.7357 -1.1329 C.3 1 noname -0.0398 11 C8 0.5434 -2.4773 -1.7852 C.3 1 noname -0.0011 12 C9 -1.5906 -1.2823 -1.6840 C.3 1 noname 0.0030 13 C10 -0.2318 0.6989 -0.9738 C.2 1 noname -0.0043 14 C11 -1.4137 0.2686 -1.7370 C.3 1 noname 0.0276 15 C12 2.4160 -0.0957 1.3949 C.2 1 noname 0.1308 16 C13 0.6857 1.6906 -1.2814 C.2 1 noname -0.0127 17 C14 1.7591 1.5596 -0.3497 C.2 1 noname -0.0201 18 C15 -0.6232 -2.4291 3.2178 C.3 1 noname -0.0648 19 C16 0.7556 2.5597 -2.4070 C.2 1 noname -0.0376 20 C17 2.9044 2.4038 -0.4303 C.2 1 noname -0.0270 21 C18 1.9689 3.3086 -2.5698 C.2 1 noname -0.0537 22 C19 3.0061 3.2637 -1.5725 C.2 1 noname -0.0492 23 H1 -1.0705 -1.2059 1.0288 H 1 noname 0.0537 24 H2 1.4095 -4.1724 0.4082 H 1 noname 0.0273 25 H3 2.7844 -3.2269 0.7889 H 1 noname 0.0273 26 H4 1.2977 -1.0082 3.0196 H 1 noname 0.0371 27 H5 2.6558 -1.9187 2.5628 H 1 noname 0.0371 28 H6 -0.3757 -3.9051 1.6682 H 1 noname 0.0270 29 H7 1.0150 -3.7541 2.7688 H 1 noname 0.0270 30 H8 2.4475 -3.5195 -1.6833 H 1 noname 0.0280 31 H9 2.4696 -1.7905 -1.1500 H 1 noname 0.0280 32 H10 0.2398 -3.3563 -2.3536 H 1 noname 0.0430 33 H11 0.6894 -1.6961 -2.5312 H 1 noname 0.0430 34 H12 -2.5942 -1.5217 -1.3325 H 1 noname 0.0434 35 H13 -1.5563 -1.6403 -2.7130 H 1 noname 0.0434 36 H14 -2.3034 0.7499 -1.3308 H 1 noname 0.0330 37 H15 -1.3717 0.6452 -2.7590 H 1 noname 0.0330 38 H16 -1.0951 -3.1265 3.9099 H 1 noname 0.0231 39 H17 -1.3922 -1.8797 2.6748 H 1 noname 0.0231 40 H18 -0.0014 -1.7287 3.7753 H 1 noname 0.0231 41 H19 -0.0187 2.6458 -3.0654 H 1 noname 0.0629 42 H20 3.6220 2.3964 0.2947 H 1 noname 0.0642 43 H21 2.0982 3.8810 -3.4041 H 1 noname 0.0622 44 H22 3.8297 3.8556 -1.6809 H 1 noname 0.0623 @BOND 1 1 15 2 2 2 5 1 3 2 11 1 4 2 12 1 5 3 7 1 6 3 15 1 7 3 17 1 8 4 5 1 9 4 6 1 10 4 8 1 11 4 9 1 12 5 7 1 13 5 23 1 14 6 10 1 15 6 24 1 16 6 25 1 17 7 13 2 18 8 15 1 19 8 26 1 20 8 27 1 21 9 18 1 22 9 28 1 23 9 29 1 24 10 11 1 25 10 30 1 26 10 31 1 27 11 32 1 28 11 33 1 29 12 14 1 30 12 34 1 31 12 35 1 32 13 14 1 33 13 16 1 34 14 36 1 35 14 37 1 36 16 17 1 37 16 19 2 38 17 20 2 39 18 38 1 40 18 39 1 41 18 40 1 42 19 21 1 43 19 41 1 44 20 22 1 45 20 42 1 46 21 22 2 47 21 43 1 48 22 44 1 @SUBSTRUCTURE 1 noname 1