@MOLECULE 76957404 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.0299 3.9920 3.1383 O.3 1 noname -0.3895 2 O2 1.8965 -4.3086 1.5525 O.3 1 noname -0.3956 3 O3 -0.3882 -6.9697 5.2284 O.3 1 noname -0.2095 4 O4 0.2707 -5.0011 6.1018 O.2 1 noname -0.2544 5 C1 1.1482 1.4189 2.8099 C.3 1 noname -0.0008 6 C2 2.1909 0.4361 3.5099 C.3 1 noname -0.0300 7 C3 1.5684 -0.9790 3.7431 C.3 1 noname -0.0345 8 C4 1.1473 -1.6259 2.3433 C.3 1 noname -0.0304 9 C5 0.2173 -2.8774 2.5208 C.3 1 noname -0.0029 10 C6 1.8559 2.8344 3.0041 C.3 1 noname 0.0677 11 C7 0.9201 0.8392 1.3703 C.3 1 noname -0.0445 12 C8 0.4214 -0.6428 1.3626 C.3 1 noname -0.0489 13 C9 2.7598 1.2312 4.7006 C.3 1 noname -0.0468 14 C10 2.3678 -2.0328 4.5745 C.3 1 noname -0.0496 15 C11 2.7011 2.7122 4.3035 C.3 1 noname -0.0236 16 C12 0.2768 -3.5560 3.9165 C.3 1 noname -0.0242 17 C13 1.6901 -3.4602 4.5813 C.3 1 noname -0.0490 18 C14 -0.2931 1.5398 3.4727 C.3 1 noname -0.0566 19 C15 0.5386 -3.9093 1.4378 C.3 1 noname 0.0491 20 C16 -1.2380 -2.4455 2.3292 C.3 1 noname -0.0569 21 C17 2.8459 3.3017 1.9009 C.3 1 noname -0.0355 22 C18 -0.1270 -5.0260 3.7865 C.3 1 noname 0.0371 23 C19 -0.0710 -5.6640 5.0986 C.2 1 noname 0.1391 24 C20 0.2239 -7.7517 6.2434 C.3 1 noname 0.0453 25 H1 3.0426 0.2794 2.8435 H 1 noname 0.0312 26 H2 0.6657 -0.8386 4.3420 H 1 noname 0.0309 27 H3 2.0313 -1.9613 1.7689 H 1 noname 0.0312 28 H4 0.2062 1.4655 0.8354 H 1 noname 0.0273 29 H5 1.8951 0.8367 0.8832 H 1 noname 0.0273 30 H6 -0.6516 -0.6661 1.5530 H 1 noname 0.0270 31 H7 0.5056 -1.0346 0.3490 H 1 noname 0.0270 32 H8 2.1363 1.0657 5.5792 H 1 noname 0.0271 33 H9 3.7690 0.9144 4.9640 H 1 noname 0.0271 34 H10 2.4791 -1.6785 5.5993 H 1 noname 0.0270 35 H11 3.3622 -2.1631 4.1477 H 1 noname 0.0270 36 H12 2.2261 3.2836 5.1009 H 1 noname 0.0296 37 H13 3.6937 3.1135 4.0995 H 1 noname 0.0296 38 H14 -0.4076 -3.0036 4.5603 H 1 noname 0.0314 39 H15 1.6363 -3.8319 5.6046 H 1 noname 0.0270 40 H16 2.3390 -4.0915 3.9743 H 1 noname 0.0270 41 H17 -0.9000 2.2391 2.8975 H 1 noname 0.0237 42 H18 -0.7736 0.5614 3.4785 H 1 noname 0.0237 43 H19 -0.1933 1.9017 4.4960 H 1 noname 0.0237 44 H20 -0.1074 -4.7786 1.5611 H 1 noname 0.0569 45 H21 0.3712 -3.4687 0.4550 H 1 noname 0.0569 46 H22 -1.8922 -3.3088 2.4508 H 1 noname 0.0237 47 H23 -1.4931 -1.6889 3.0713 H 1 noname 0.0237 48 H24 -1.3653 -2.0310 1.3292 H 1 noname 0.0237 49 H25 3.5552 2.5022 1.6868 H 1 noname 0.0260 50 H26 2.2912 3.5474 0.9953 H 1 noname 0.0260 51 H27 3.3857 4.1833 2.2468 H 1 noname 0.0260 52 H28 -1.1418 -5.0907 3.3941 H 1 noname 0.0375 53 H29 0.5584 -5.5324 3.1068 H 1 noname 0.0375 54 H30 0.4781 4.0945 2.3349 H 1 noname 0.2108 55 H31 2.1023 -4.9696 0.8588 H 1 noname 0.2100 56 H32 -0.1541 -8.7728 6.1931 H 1 noname 0.0536 57 H33 -0.0083 -7.3260 7.2196 H 1 noname 0.0536 58 H34 1.3040 -7.7564 6.0967 H 1 noname 0.0536 @BOND 1 10 1 1 2 1 54 1 3 2 19 1 4 2 55 1 5 3 23 1 6 3 24 1 7 4 23 2 8 5 6 1 9 5 10 1 10 5 11 1 11 5 18 1 12 6 7 1 13 6 13 1 14 6 25 1 15 7 8 1 16 7 14 1 17 7 26 1 18 8 9 1 19 8 12 1 20 8 27 1 21 9 16 1 22 9 19 1 23 9 20 1 24 10 15 1 25 10 21 1 26 11 12 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 15 1 32 13 32 1 33 13 33 1 34 14 17 1 35 14 34 1 36 14 35 1 37 15 36 1 38 15 37 1 39 16 17 1 40 16 22 1 41 16 38 1 42 17 39 1 43 17 40 1 44 18 41 1 45 18 42 1 46 18 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 20 48 1 52 21 49 1 53 21 50 1 54 21 51 1 55 22 23 1 56 22 52 1 57 22 53 1 58 24 56 1 59 24 57 1 60 24 58 1 @SUBSTRUCTURE 1 noname 1