@MOLECULE DB05990 74 77 1 SMALL USER_CHARGES @ATOM 1 O1 5.4641 5.1236 -4.4877 O.2 1 noname -0.2559 2 C1 4.5606 5.5830 -3.7562 C.2 1 noname 0.1348 3 O2 4.8399 6.5683 -2.8765 O.3 1 noname -0.2189 4 C2 3.2032 5.0540 -3.8530 C.3 1 noname 0.0337 5 C3 2.7850 4.4721 -2.5012 C.3 1 noname -0.0411 6 C4 1.3625 3.9178 -2.6027 C.3 1 noname -0.0404 7 C5 0.9394 3.3293 -1.2353 C.3 1 noname -0.0331 8 C6 1.3181 2.8191 -3.6665 C.3 1 noname -0.0622 9 C7 -0.4730 2.6942 -1.0571 C.3 1 noname -0.0262 10 C8 1.1397 4.3130 -0.0618 C.3 1 noname -0.0493 11 C9 -0.3852 2.5117 0.4888 C.3 1 noname -0.0301 12 C10 -0.5310 1.2503 -1.6449 C.3 1 noname -0.0470 13 C11 -1.6699 3.5863 -1.5951 C.3 1 noname -0.0591 14 C12 0.1989 3.8142 1.0595 C.3 1 noname -0.0492 15 C13 -1.6681 1.8687 1.1202 C.3 1 noname -0.0082 16 C14 -1.8070 0.4704 -1.2008 C.3 1 noname -0.0490 17 C15 -1.6520 1.5593 2.6524 C.3 1 noname 0.0606 18 C16 -2.2030 0.6069 0.3084 C.3 1 noname -0.0301 19 O3 -0.5843 0.6366 2.9548 O.3 1 noname -0.3924 20 C17 -3.0807 1.0645 3.1309 C.3 1 noname -0.0117 21 C18 -3.7119 0.2430 0.7188 C.3 1 noname -0.0260 22 C19 -3.6865 -0.1133 2.2596 C.3 1 noname -0.0280 23 C20 -3.3142 0.8698 4.6412 C.3 1 noname -0.0505 24 C21 -4.4051 -0.9277 -0.0559 C.3 1 noname -0.0448 25 C22 -4.7362 1.3881 0.4774 C.3 1 noname -0.0591 26 C23 -2.9817 -1.5065 2.5303 C.3 1 noname -0.0233 27 C24 -3.0925 2.1984 5.3669 C.3 1 noname -0.0650 28 C25 -3.6324 -2.2852 0.0677 C.3 1 noname -0.0264 29 C26 -3.2360 -2.6647 1.5218 C.3 1 noname 0.0544 30 O4 -2.1071 -3.5256 1.4952 O.3 1 noname -0.3930 31 H1 4.7452 6.2344 -1.9814 H 1 noname 0.2213 32 H2 2.5611 5.9112 -4.0553 H 1 noname 0.0372 33 H3 3.2527 4.2300 -4.5649 H 1 noname 0.0372 34 H4 3.4405 3.6231 -2.3077 H 1 noname 0.0275 35 H5 2.7489 5.3043 -1.7981 H 1 noname 0.0275 36 H6 0.6849 4.7217 -2.8901 H 1 noname 0.0303 37 H7 1.6414 2.4955 -1.2215 H 1 noname 0.0311 38 H8 1.2786 1.8442 -3.1806 H 1 noname 0.0233 39 H9 0.4327 2.9512 -4.2885 H 1 noname 0.0233 40 H10 2.2112 2.8792 -4.2885 H 1 noname 0.0233 41 H11 2.1645 4.1998 0.2920 H 1 noname 0.0270 42 H12 0.7796 5.2896 -0.3852 H 1 noname 0.0270 43 H13 0.3279 1.7484 0.8002 H 1 noname 0.0312 44 H14 -0.6095 1.3671 -2.7258 H 1 noname 0.0272 45 H15 0.3152 0.7147 -1.2146 H 1 noname 0.0272 46 H16 -2.2233 3.9988 -0.7515 H 1 noname 0.0236 47 H17 -1.2724 4.4001 -2.2017 H 1 noname 0.0236 48 H18 -2.3361 2.9729 -2.2017 H 1 noname 0.0236 49 H19 0.8099 3.5570 1.9247 H 1 noname 0.0270 50 H20 -0.6160 4.5309 1.1615 H 1 noname 0.0270 51 H21 -2.3588 2.7080 1.0399 H 1 noname 0.0335 52 H22 -2.6280 0.9210 -1.7584 H 1 noname 0.0270 53 H23 -1.5645 -0.5826 -1.3434 H 1 noname 0.0270 54 H24 -1.3567 2.4277 3.2413 H 1 noname 0.0606 55 H25 -1.5719 -0.2248 0.6217 H 1 noname 0.0312 56 H26 -0.4910 0.5560 3.9069 H 1 noname 0.2104 57 H27 -3.6814 1.9592 2.9672 H 1 noname 0.0332 58 H28 -4.7218 -0.2268 2.5809 H 1 noname 0.0313 59 H29 -4.3665 0.6158 4.7689 H 1 noname 0.0267 60 H30 -2.5419 0.1873 4.9958 H 1 noname 0.0267 61 H31 -5.3671 -1.0833 0.4324 H 1 noname 0.0273 62 H32 -4.3671 -0.6545 -1.1104 H 1 noname 0.0273 63 H33 -5.0819 1.7745 1.4362 H 1 noname 0.0236 64 H34 -4.2590 2.1895 -0.0866 H 1 noname 0.0236 65 H35 -5.5857 1.0028 -0.0866 H 1 noname 0.0236 66 H36 -1.9128 -1.3073 2.4539 H 1 noname 0.0296 67 H37 -3.4037 -1.8642 3.4694 H 1 noname 0.0296 68 H38 -3.1201 2.0330 6.4440 H 1 noname 0.0230 69 H39 -2.1218 2.6077 5.0869 H 1 noname 0.0230 70 H40 -3.8775 2.9008 5.0869 H 1 noname 0.0230 71 H41 -4.3307 -3.0569 -0.2563 H 1 noname 0.0293 72 H42 -2.6919 -2.1430 -0.4646 H 1 noname 0.0293 73 H43 -4.0722 -3.2382 1.9218 H 1 noname 0.0600 74 H44 -1.8392 -3.7299 2.3942 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 6 8 1 8 7 9 1 9 7 10 1 10 9 11 1 11 9 12 1 12 9 13 1 13 10 14 1 14 15 11 1 15 11 14 1 16 12 16 1 17 15 17 1 18 15 18 1 19 18 16 1 20 17 19 1 21 17 20 1 22 18 21 1 23 20 22 1 24 20 23 1 25 21 24 1 26 21 25 1 27 21 22 1 28 22 26 1 29 23 27 1 30 24 28 1 31 26 29 1 32 28 29 1 33 29 30 1 34 3 31 1 35 4 32 1 36 4 33 1 37 5 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 8 38 1 42 8 39 1 43 8 40 1 44 10 41 1 45 10 42 1 46 11 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 13 47 1 51 13 48 1 52 14 49 1 53 14 50 1 54 15 51 1 55 16 52 1 56 16 53 1 57 17 54 1 58 18 55 1 59 19 56 1 60 20 57 1 61 22 58 1 62 23 59 1 63 23 60 1 64 24 61 1 65 24 62 1 66 25 63 1 67 25 64 1 68 25 65 1 69 26 66 1 70 26 67 1 71 27 68 1 72 27 69 1 73 27 70 1 74 28 71 1 75 28 72 1 76 29 73 1 77 30 74 1 @SUBSTRUCTURE 1 noname 1