@MOLECULE 69249407 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 2.7483 -5.3298 -1.0978 O.3 1 noname -0.3895 2 O2 -0.9974 3.5784 1.6050 O.3 1 noname -0.2740 3 O3 -2.9106 2.7334 3.1645 O.2 1 noname -0.2841 4 C1 1.4438 -3.1464 -1.2427 C.3 1 noname -0.0008 5 C2 1.9199 -1.7212 -0.7742 C.3 1 noname -0.0300 6 C3 0.8735 -0.5625 -0.9342 C.3 1 noname -0.0342 7 C4 -0.3826 -1.0180 -0.0860 C.3 1 noname -0.0315 8 C5 2.5703 -4.0207 -0.5300 C.3 1 noname 0.0677 9 C6 -0.0489 -3.4579 -0.8488 C.3 1 noname -0.0445 10 C7 3.4296 -1.6964 -1.1083 C.3 1 noname -0.0468 11 C8 -1.0094 -2.2330 -0.8370 C.3 1 noname -0.0489 12 C9 3.8611 -3.1553 -0.7433 C.3 1 noname -0.0236 13 C10 -1.4188 0.0890 0.3466 C.3 1 noname -0.0138 14 C11 1.4362 0.7823 -0.4124 C.3 1 noname -0.0460 15 C12 1.4741 -3.2917 -2.8109 C.3 1 noname -0.0566 16 C13 0.3465 1.8728 -0.1957 C.3 1 noname -0.0284 17 C14 -0.8372 1.4363 0.5869 C.2 1 noname 0.0133 18 C15 2.3855 -4.2761 1.0112 C.3 1 noname -0.0355 19 C16 -2.2103 -0.4178 1.6112 C.3 1 noname -0.0390 20 C17 -3.2044 0.6315 2.1552 C.3 1 noname 0.0134 21 C18 -1.4415 2.2978 1.4696 C.2 1 noname 0.0331 22 C19 -2.5225 1.9398 2.2822 C.2 1 noname 0.1284 23 H1 2.0153 -1.6939 0.3077 H 1 noname 0.0312 24 H2 0.5881 -0.3949 -1.9760 H 1 noname 0.0309 25 H3 -0.0164 -1.4241 0.8645 H 1 noname 0.0312 26 H4 -0.4859 -4.2233 -1.5072 H 1 noname 0.0273 27 H5 -0.0829 -3.8855 0.1388 H 1 noname 0.0273 28 H6 3.6076 -1.4919 -2.1609 H 1 noname 0.0271 29 H7 3.9805 -0.9528 -0.5192 H 1 noname 0.0271 30 H8 -1.9343 -2.5528 -0.3552 H 1 noname 0.0270 31 H9 -1.2745 -1.9371 -1.8545 H 1 noname 0.0270 32 H10 4.4653 -3.5755 -1.5487 H 1 noname 0.0296 33 H11 4.4908 -3.1538 0.1553 H 1 noname 0.0296 34 H12 -2.1328 0.1889 -0.4803 H 1 noname 0.0353 35 H13 1.9465 0.6397 0.5411 H 1 noname 0.0273 36 H14 2.1580 1.1968 -1.1176 H 1 noname 0.0273 37 H15 1.1406 -4.2884 -3.1164 H 1 noname 0.0237 38 H16 0.8059 -2.5639 -3.2795 H 1 noname 0.0237 39 H17 2.4640 -3.1612 -3.2304 H 1 noname 0.0237 40 H18 -0.0065 2.2936 -1.1541 H 1 noname 0.0313 41 H19 0.8822 2.6665 0.3253 H 1 noname 0.0313 42 H20 2.2391 -3.3626 1.5827 H 1 noname 0.0260 43 H21 1.5475 -4.9341 1.2181 H 1 noname 0.0260 44 H22 3.2762 -4.7531 1.4238 H 1 noname 0.0260 45 H23 -2.7505 -1.3385 1.3961 H 1 noname 0.0277 46 H24 -1.4951 -0.6365 2.4087 H 1 noname 0.0277 47 H25 1.9094 -5.8189 -0.9483 H 1 noname 0.2108 48 H26 -4.0438 0.7232 1.4671 H 1 noname 0.0351 49 H27 -3.6176 0.2872 3.1153 H 1 noname 0.0351 50 H28 -0.3635 3.7523 0.8881 H 1 noname 0.2183 @BOND 1 8 1 1 2 1 47 1 3 2 21 1 4 2 50 1 5 3 22 2 6 4 5 1 7 4 8 1 8 4 9 1 9 4 15 1 10 5 6 1 11 5 10 1 12 5 23 1 13 6 7 1 14 6 14 1 15 6 24 1 16 7 11 1 17 7 13 1 18 7 25 1 19 8 12 1 20 8 18 1 21 9 11 1 22 9 26 1 23 9 27 1 24 10 12 1 25 10 28 1 26 10 29 1 27 11 30 1 28 11 31 1 29 12 32 1 30 12 33 1 31 13 17 1 32 13 19 1 33 13 34 1 34 14 16 1 35 14 35 1 36 14 36 1 37 15 37 1 38 15 38 1 39 15 39 1 40 16 17 1 41 16 40 1 42 16 41 1 43 17 21 2 44 18 42 1 45 18 43 1 46 18 44 1 47 19 20 1 48 19 45 1 49 19 46 1 50 20 22 1 51 20 48 1 52 20 49 1 53 21 22 1 @SUBSTRUCTURE 1 noname 1