@MOLECULE 101601336 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.3773 -4.3542 -0.7581 O.3 1 noname -0.3895 2 O2 2.5932 -0.3049 2.5918 O.3 1 noname -0.3889 3 C1 0.0346 -1.7796 -1.8619 C.3 1 noname -0.0300 4 C2 -1.2600 -2.6855 -1.5985 C.3 1 noname -0.0008 5 C3 -0.0495 -0.2476 -1.4613 C.3 1 noname -0.0342 6 C4 -0.5289 -0.2699 0.0672 C.3 1 noname -0.0291 7 C5 -0.2284 1.0331 0.9222 C.3 1 noname -0.0085 8 C6 -0.5440 -4.0796 -1.8227 C.3 1 noname 0.0677 9 C7 -1.8822 -2.4522 -0.1866 C.3 1 noname -0.0445 10 C8 -1.9418 -0.9537 0.2251 C.3 1 noname -0.0487 11 C9 0.5826 -2.3301 -3.2066 C.3 1 noname -0.0468 12 C10 1.2412 1.6248 0.6023 C.3 1 noname -0.0295 13 C11 1.3246 0.4833 -1.6829 C.3 1 noname -0.0495 14 C12 0.3202 -3.8622 -3.0995 C.3 1 noname -0.0236 15 C13 2.1085 0.7800 -0.3824 C.3 1 noname -0.0492 16 C14 -2.5192 -2.4436 -2.5253 C.3 1 noname -0.0566 17 C15 2.1300 1.9492 1.8403 C.3 1 noname -0.0197 18 C16 -1.3277 2.1103 0.6989 C.3 1 noname -0.0556 19 C17 -0.4196 0.7165 2.3502 C.2 1 noname -0.0725 20 C18 -1.3086 -5.4160 -1.8759 C.3 1 noname -0.0355 21 C19 1.9662 0.9114 2.9712 C.3 1 noname 0.0725 22 C20 0.5641 0.6642 3.2587 C.2 1 noname -0.0665 23 H1 0.8536 -2.1081 -1.1908 H 1 noname 0.0312 24 H2 -0.7655 0.3277 -2.0800 H 1 noname 0.0309 25 H3 0.1448 -0.9859 0.5553 H 1 noname 0.0314 26 H4 -2.8854 -2.8773 -0.1569 H 1 noname 0.0273 27 H5 -1.2177 -2.9403 0.5263 H 1 noname 0.0273 28 H6 -2.6687 -0.4340 -0.3992 H 1 noname 0.0270 29 H7 -2.2738 -0.9157 1.2626 H 1 noname 0.0270 30 H8 0.0011 -1.9186 -4.0316 H 1 noname 0.0271 31 H9 1.6310 -2.0845 -3.3763 H 1 noname 0.0271 32 H10 1.1691 2.6017 0.1183 H 1 noname 0.0312 33 H11 1.1580 1.4131 -2.2268 H 1 noname 0.0270 34 H12 1.9395 -0.1264 -2.3449 H 1 noname 0.0270 35 H13 -0.2349 -4.1979 -3.9755 H 1 noname 0.0296 36 H14 1.2434 -4.4317 -2.9928 H 1 noname 0.0296 37 H15 3.0200 1.3264 -0.6242 H 1 noname 0.0270 38 H16 2.3111 -0.1760 0.1006 H 1 noname 0.0270 39 H17 -3.3197 -3.1242 -2.2356 H 1 noname 0.0237 40 H18 -2.8596 -1.4141 -2.4144 H 1 noname 0.0237 41 H19 -2.2457 -2.6258 -3.5646 H 1 noname 0.0237 42 H20 1.8794 2.9406 2.2178 H 1 noname 0.0299 43 H21 3.1765 2.0212 1.5440 H 1 noname 0.0299 44 H22 -1.0982 2.9929 1.2960 H 1 noname 0.0239 45 H23 -2.2956 1.7096 1.0001 H 1 noname 0.0239 46 H24 -1.3598 2.3835 -0.3558 H 1 noname 0.0239 47 H25 -1.3411 0.5290 2.6597 H 1 noname 0.0579 48 H26 -2.0672 -5.3697 -2.6571 H 1 noname 0.0260 49 H27 -1.7880 -5.5988 -0.9142 H 1 noname 0.0260 50 H28 -0.6114 -6.2250 -2.0939 H 1 noname 0.0260 51 H29 2.4916 1.2355 3.8695 H 1 noname 0.0645 52 H30 0.8093 -5.2197 -0.9150 H 1 noname 0.2108 53 H31 0.3179 0.4416 4.1914 H 1 noname 0.0599 54 H32 3.5465 -0.1447 2.4311 H 1 noname 0.2108 @BOND 1 8 1 1 2 1 52 1 3 21 2 1 4 2 54 1 5 3 4 1 6 3 5 1 7 3 11 1 8 3 23 1 9 4 8 1 10 4 9 1 11 4 16 1 12 5 6 1 13 5 13 1 14 5 24 1 15 6 7 1 16 6 10 1 17 6 25 1 18 7 12 1 19 7 18 1 20 7 19 1 21 8 14 1 22 8 20 1 23 9 10 1 24 9 26 1 25 9 27 1 26 10 28 1 27 10 29 1 28 11 14 1 29 11 30 1 30 11 31 1 31 12 15 1 32 12 17 1 33 12 32 1 34 13 15 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 17 21 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 18 46 1 50 19 22 2 51 19 47 1 52 20 48 1 53 20 49 1 54 20 50 1 55 21 22 1 56 21 51 1 57 22 53 1 @SUBSTRUCTURE 1 noname 1