@MOLECULE 92043769 69 73 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8185 -0.7368 -1.3765 O.3 1 noname -0.3889 2 O2 -0.2787 4.4743 1.9579 O.3 1 noname -0.3890 3 O3 -1.9817 4.0513 -0.6822 O.3 1 noname -0.3955 4 O4 -1.4126 1.7437 5.4825 O.3 1 noname -0.2055 5 O5 -3.1529 -5.9884 0.2361 O.3 1 noname -0.1620 6 O6 -1.6132 0.4846 7.3391 O.2 1 noname -0.2551 7 O7 -4.5946 -7.4720 -0.6751 O.2 1 noname -0.2577 8 C1 -1.7206 1.2076 -0.2264 C.3 1 noname -0.0082 9 C2 -2.7467 1.6784 0.8785 C.3 1 noname -0.0252 10 C3 -1.7549 -0.3539 -0.3669 C.3 1 noname 0.0739 11 C4 -3.2152 -0.9790 -0.5298 C.3 1 noname 0.0036 12 C5 -2.3949 3.1004 1.5182 C.3 1 noname 0.0256 13 C6 -0.8432 3.1604 1.9911 C.3 1 noname 0.0754 14 C7 -4.2121 1.3512 0.4344 C.3 1 noname -0.0487 15 C8 -4.4066 0.0467 -0.3962 C.3 1 noname -0.0442 16 C9 -3.3347 -2.1277 0.5778 C.3 1 noname -0.0059 17 C10 -0.2960 1.8485 -0.1753 C.3 1 noname -0.0446 18 C11 -1.0875 -0.9794 0.8739 C.3 1 noname -0.0227 19 C12 0.1627 2.2627 1.2275 C.3 1 noname -0.0230 20 C13 -2.0511 -1.9719 1.4566 C.3 1 noname -0.0429 21 C14 -3.3420 3.4566 2.7154 C.3 1 noname -0.0399 22 C15 -0.5477 2.7279 3.4582 C.3 1 noname 0.0036 23 C16 -2.7387 4.2327 0.5055 C.3 1 noname 0.0518 24 C17 -3.4637 -1.4153 -2.0078 C.3 1 noname -0.0563 25 C18 -3.1091 2.5829 3.9822 C.3 1 noname -0.0252 26 C19 -1.7008 1.9285 4.1092 C.3 1 noname 0.0701 27 C20 -3.6491 -3.5887 0.2142 C.2 1 noname -0.0084 28 C21 -4.8953 -3.9466 -0.4237 C.2 1 noname -0.0025 29 C22 -2.7873 -4.7018 0.5435 C.2 1 noname -0.0002 30 C23 -5.2804 -5.2635 -0.7700 C.2 1 noname 0.0631 31 C24 -1.8677 0.6478 6.1262 C.2 1 noname 0.1393 32 C25 -4.3344 -6.2800 -0.4033 C.2 1 noname 0.1076 33 C26 -2.6572 -0.3468 5.4057 C.3 1 noname 0.0220 34 H1 -2.0799 1.5943 -1.1779 H 1 noname 0.0335 35 H2 -2.6608 0.9831 1.7045 H 1 noname 0.0314 36 H3 -4.8598 1.3240 1.3107 H 1 noname 0.0270 37 H4 -4.5685 2.1587 -0.2052 H 1 noname 0.0270 38 H5 -5.2983 -0.4754 -0.0492 H 1 noname 0.0273 39 H6 -4.5633 0.4031 -1.4143 H 1 noname 0.0273 40 H7 -4.1111 -1.8641 1.3092 H 1 noname 0.0359 41 H8 -0.2625 2.7129 -0.8385 H 1 noname 0.0271 42 H9 0.4288 1.1572 -0.6050 H 1 noname 0.0271 43 H10 -0.8811 -0.1998 1.6072 H 1 noname 0.0296 44 H11 -0.1231 -1.3896 0.5745 H 1 noname 0.0296 45 H12 0.3754 1.3715 1.8181 H 1 noname 0.0296 46 H13 1.1246 2.7710 1.1598 H 1 noname 0.0296 47 H14 -4.3804 3.3651 2.3968 H 1 noname 0.0275 48 H15 -3.1001 4.4801 3.0018 H 1 noname 0.0275 49 H16 -2.3343 -1.6568 2.4609 H 1 noname 0.0274 50 H17 -1.6048 -2.9447 1.6630 H 1 noname 0.0274 51 H18 -0.3320 3.6103 4.0607 H 1 noname 0.0323 52 H19 0.3724 2.1445 3.4933 H 1 noname 0.0323 53 H20 -3.8018 4.1970 0.2678 H 1 noname 0.0570 54 H21 -2.4971 5.1999 0.9461 H 1 noname 0.0570 55 H22 -4.4640 -1.8387 -2.0984 H 1 noname 0.0237 56 H23 -3.3756 -0.5482 -2.6624 H 1 noname 0.0237 57 H24 -2.7250 -2.1637 -2.2948 H 1 noname 0.0237 58 H25 -3.8752 1.8094 4.0360 H 1 noname 0.0293 59 H26 -3.2616 3.2502 4.8304 H 1 noname 0.0293 60 H27 -1.7096 0.9319 3.6656 H 1 noname 0.0610 61 H28 -1.0661 -0.3182 -2.2273 H 1 noname 0.2108 62 H29 -0.7868 5.0634 2.5538 H 1 noname 0.2108 63 H30 -2.1980 4.7637 -1.3194 H 1 noname 0.2100 64 H31 -5.5470 -3.1926 -0.6409 H 1 noname 0.0628 65 H32 -1.8969 -4.5288 1.0100 H 1 noname 0.0905 66 H33 -6.1597 -5.4741 -1.2422 H 1 noname 0.0686 67 H34 -3.6388 -0.4379 5.8707 H 1 noname 0.0336 68 H35 -2.7745 -0.0351 4.3678 H 1 noname 0.0336 69 H36 -2.1478 -1.3098 5.4406 H 1 noname 0.0336 @BOND 1 10 1 1 2 1 61 1 3 13 2 1 4 2 62 1 5 3 23 1 6 3 63 1 7 26 4 1 8 4 31 1 9 5 29 1 10 5 32 1 11 6 31 2 12 7 32 2 13 8 9 1 14 8 10 1 15 8 17 1 16 8 34 1 17 9 12 1 18 9 14 1 19 9 35 1 20 10 11 1 21 10 18 1 22 11 15 1 23 11 16 1 24 11 24 1 25 12 13 1 26 12 21 1 27 12 23 1 28 13 19 1 29 13 22 1 30 14 15 1 31 14 36 1 32 14 37 1 33 15 38 1 34 15 39 1 35 16 20 1 36 16 27 1 37 16 40 1 38 17 19 1 39 17 41 1 40 17 42 1 41 18 20 1 42 18 43 1 43 18 44 1 44 19 45 1 45 19 46 1 46 20 49 1 47 20 50 1 48 21 25 1 49 21 47 1 50 21 48 1 51 22 26 1 52 22 51 1 53 22 52 1 54 23 53 1 55 23 54 1 56 24 55 1 57 24 56 1 58 24 57 1 59 25 26 1 60 25 58 1 61 25 59 1 62 26 60 1 63 27 28 1 64 27 29 2 65 28 30 2 66 28 64 1 67 29 65 1 68 30 32 1 69 30 66 1 70 31 33 1 71 33 67 1 72 33 68 1 73 33 69 1 @SUBSTRUCTURE 1 noname 1