@MOLECULE DB04038 73 76 1 SMALL USER_CHARGES @ATOM 1 O1 0.9500 -2.6795 -1.3333 O.3 1 noname -0.3927 2 C1 0.4610 -1.6497 -0.4968 C.3 1 noname 0.0579 3 C2 -0.9355 -1.2334 -1.0282 C.3 1 noname -0.0049 4 C3 1.5515 -0.5358 -0.4202 C.3 1 noname -0.0258 5 C4 -1.2966 -0.0296 -0.3138 C.2 1 noname -0.0615 6 C5 1.0622 0.9377 -0.3296 C.3 1 noname -0.0410 7 C6 -2.3108 -0.1625 0.5418 C.2 1 noname -0.0620 8 C7 -0.4730 1.2146 -0.4097 C.3 1 noname -0.0045 9 C8 -2.6500 0.7888 1.4267 C.2 1 noname -0.0624 10 C9 -0.7086 2.2071 0.7997 C.3 1 noname -0.0105 11 C10 -0.7666 1.8292 -1.8043 C.3 1 noname -0.0553 12 C11 -1.9408 1.9191 1.6142 C.2 1 noname -0.0625 13 C12 -0.4615 3.7505 0.5306 C.3 1 noname -0.0453 14 C13 -2.2918 2.8327 2.7053 C.3 1 noname -0.0140 15 C14 -0.7074 4.6357 1.7735 C.3 1 noname -0.0464 16 C15 -2.1158 4.3125 2.3145 C.3 1 noname -0.0226 17 C16 -3.7444 2.9627 3.2011 C.3 1 noname -0.0458 18 C17 -2.4428 4.9640 3.6476 C.3 1 noname -0.0293 19 C18 -3.1922 4.5929 1.2640 C.3 1 noname -0.0588 20 C19 -3.6965 4.2070 4.0921 C.3 1 noname -0.0487 21 C20 -2.7891 6.4374 3.4238 C.3 1 noname -0.0228 22 C21 -3.0968 7.0505 4.6785 C.2 1 noname -0.0851 23 C22 -1.5949 7.1509 2.7868 C.3 1 noname -0.0587 24 C23 -4.2947 7.5932 4.8774 C.2 1 noname -0.0851 25 C24 -4.6025 8.2064 6.1320 C.3 1 noname -0.0238 26 C25 -6.0331 8.7476 6.0978 C.3 1 noname -0.0410 27 C26 -4.4757 7.1704 7.2507 C.3 1 noname -0.0588 28 C27 -6.1599 9.7837 4.9791 C.3 1 noname -0.0622 29 C28 -6.3624 9.4037 7.4402 C.3 1 noname -0.0622 30 H1 1.2903 -3.3962 -0.7929 H 1 noname 0.2104 31 H2 0.3182 -2.0402 0.5107 H 1 noname 0.0603 32 H3 -0.8380 -0.9502 -2.0762 H 1 noname 0.0339 33 H4 -1.6596 -1.9931 -0.7340 H 1 noname 0.0339 34 H5 2.0776 -0.7164 0.5172 H 1 noname 0.0293 35 H6 2.0882 -0.5971 -1.3669 H 1 noname 0.0293 36 H7 1.3557 1.2670 0.6671 H 1 noname 0.0276 37 H8 1.4820 1.4243 -1.2100 H 1 noname 0.0276 38 H9 -2.8868 -1.0875 0.5169 H 1 noname 0.0622 39 H10 -3.5486 0.6354 2.0243 H 1 noname 0.0622 40 H11 0.0804 1.9301 1.4988 H 1 noname 0.0358 41 H12 -0.9192 1.0294 -2.5290 H 1 noname 0.0239 42 H13 -1.6643 2.4449 -1.7483 H 1 noname 0.0239 43 H14 0.0774 2.4449 -2.1151 H 1 noname 0.0239 44 H15 0.5990 3.8579 0.3028 H 1 noname 0.0273 45 H16 -1.2097 4.0601 -0.1990 H 1 noname 0.0273 46 H17 -1.6284 2.3339 3.4120 H 1 noname 0.0354 47 H18 0.0075 4.3252 2.5355 H 1 noname 0.0272 48 H19 -0.7251 5.6707 1.4322 H 1 noname 0.0272 49 H20 -4.3784 3.1863 2.3431 H 1 noname 0.0273 50 H21 -3.9666 2.1032 3.8336 H 1 noname 0.0273 51 H22 -1.6226 4.9221 4.3643 H 1 noname 0.0314 52 H23 -4.1306 4.8375 1.7617 H 1 noname 0.0236 53 H24 -2.8820 5.4318 0.6410 H 1 noname 0.0236 54 H25 -3.3308 3.7094 0.6410 H 1 noname 0.0236 55 H26 -4.5609 4.8242 3.8471 H 1 noname 0.0270 56 H27 -3.5372 3.8749 5.1180 H 1 noname 0.0270 57 H28 -3.6850 6.5440 2.8123 H 1 noname 0.0346 58 H29 -2.3952 7.1061 5.5108 H 1 noname 0.0575 59 H30 -0.9440 7.5397 3.5699 H 1 noname 0.0236 60 H31 -1.0385 6.4466 2.1684 H 1 noname 0.0236 61 H32 -1.9515 7.9746 2.1684 H 1 noname 0.0236 62 H33 -4.9963 7.5377 4.0451 H 1 noname 0.0575 63 H34 -3.8784 9.0117 6.2557 H 1 noname 0.0345 64 H35 -6.7275 7.9277 5.9141 H 1 noname 0.0303 65 H36 -4.5240 6.1681 6.8249 H 1 noname 0.0236 66 H37 -3.5221 7.3025 7.7619 H 1 noname 0.0236 67 H38 -5.2908 7.3025 7.9623 H 1 noname 0.0236 68 H39 -6.2683 9.2735 4.0220 H 1 noname 0.0233 69 H40 -7.0351 10.4078 5.1594 H 1 noname 0.0233 70 H41 -5.2665 10.4078 4.9590 H 1 noname 0.0233 71 H42 -6.5456 8.6311 8.1870 H 1 noname 0.0233 72 H43 -5.5238 10.0237 7.7571 H 1 noname 0.0233 73 H44 -7.2525 10.0237 7.3330 H 1 noname 0.0233 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 8 10 1 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 20 1 25 21 22 1 26 21 23 1 27 22 24 2 28 24 25 1 29 25 26 1 30 25 27 1 31 26 28 1 32 26 29 1 33 1 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 6 36 1 40 6 37 1 41 7 38 1 42 9 39 1 43 10 40 1 44 11 41 1 45 11 42 1 46 11 43 1 47 13 44 1 48 13 45 1 49 14 46 1 50 15 47 1 51 15 48 1 52 17 49 1 53 17 50 1 54 18 51 1 55 19 52 1 56 19 53 1 57 19 54 1 58 20 55 1 59 20 56 1 60 21 57 1 61 22 58 1 62 23 59 1 63 23 60 1 64 23 61 1 65 24 62 1 66 25 63 1 67 26 64 1 68 27 65 1 69 27 66 1 70 27 67 1 71 28 68 1 72 28 69 1 73 28 70 1 74 29 71 1 75 29 72 1 76 29 73 1 @SUBSTRUCTURE 1 noname 1