@MOLECULE 76961597 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.1068 2.8995 -0.0185 O.3 1 noname -0.3350 2 O2 -0.4026 1.7810 -1.9252 O.3 1 noname -0.3388 3 O3 -0.4506 3.9033 -3.5496 O.3 1 noname -0.3842 4 O4 1.5502 5.7626 -2.7614 O.3 1 noname -0.3873 5 O5 2.9837 4.7067 -0.2726 O.3 1 noname -0.3874 6 O6 -0.9307 5.7745 0.9747 O.3 1 noname -0.3934 7 O7 -5.5059 10.7600 -5.1970 O.3 1 noname -0.2177 8 O8 -4.3537 9.8272 -3.5375 O.2 1 noname -0.2544 9 C1 -0.6814 3.0384 -1.2429 C.3 1 noname 0.2254 10 C2 -0.2281 4.2203 -2.1726 C.3 1 noname 0.1410 11 C3 1.2538 4.6170 -1.9530 C.3 1 noname 0.1141 12 C4 1.5720 4.9196 -0.4512 C.3 1 noname 0.1112 13 C5 0.7825 4.0303 0.5715 C.3 1 noname 0.1130 14 C6 -2.1304 3.0217 -1.0485 C.2 1 noname -0.0159 15 C7 -2.6738 1.8515 -1.5352 C.2 1 noname -0.0252 16 C8 -1.6047 0.9850 -2.0241 C.3 1 noname 0.0761 17 C9 -0.1348 4.7611 1.5662 C.3 1 noname 0.0723 18 C10 -2.9818 4.0304 -0.5558 C.2 1 noname -0.0342 19 C11 -4.0728 1.6525 -1.5544 C.2 1 noname -0.0434 20 C12 -4.3853 3.8163 -0.4508 C.2 1 noname -0.0475 21 C13 -4.9337 2.6380 -1.0279 C.2 1 noname -0.0551 22 C14 -5.2659 4.9222 -0.0472 C.3 1 noname 0.0375 23 C15 -5.4866 5.9096 -1.1574 C.2 1 noname -0.0542 24 C16 -6.3039 7.0446 -0.9107 C.2 1 noname -0.0581 25 C17 -4.9574 5.7452 -2.4782 C.2 1 noname -0.0581 26 C18 -6.6161 7.9404 -1.9623 C.2 1 noname -0.0545 27 C19 -5.2613 6.6211 -3.5200 C.2 1 noname -0.0545 28 C20 -6.1034 7.7155 -3.2636 C.2 1 noname -0.0547 29 C21 -6.3127 8.6717 -4.3642 C.3 1 noname 0.0586 30 C22 -5.3196 9.7533 -4.3367 C.2 1 noname 0.1371 31 H1 -0.8285 5.1030 -1.9480 H 1 noname 0.0690 32 H2 1.8853 3.7985 -2.3093 H 1 noname 0.0658 33 H3 1.4031 5.9837 -0.2644 H 1 noname 0.0657 34 H4 1.5219 3.6170 1.2751 H 1 noname 0.0657 35 H5 -1.7894 0.7341 -3.0686 H 1 noname 0.0619 36 H6 -1.5918 0.0709 -1.4305 H 1 noname 0.0619 37 H7 -0.7795 4.0375 2.0650 H 1 noname 0.0591 38 H8 0.4976 5.2600 2.3006 H 1 noname 0.0591 39 H9 -2.6202 4.9531 -0.4169 H 1 noname 0.0630 40 H10 -1.4050 3.7363 -3.6963 H 1 noname 0.2108 41 H11 -4.4818 0.8163 -2.0152 H 1 noname 0.0626 42 H12 2.4861 6.0219 -2.6298 H 1 noname 0.2106 43 H13 3.4822 5.3106 -0.8618 H 1 noname 0.2106 44 H14 -5.9504 2.5427 -1.1772 H 1 noname 0.0625 45 H15 -6.2257 4.5219 0.2792 H 1 noname 0.0365 46 H16 -4.8356 5.5039 0.7681 H 1 noname 0.0365 47 H17 -1.4873 6.1959 1.6625 H 1 noname 0.2101 48 H18 -6.6956 7.2421 0.0190 H 1 noname 0.0625 49 H19 -4.3384 4.9822 -2.7667 H 1 noname 0.0625 50 H20 -7.1956 8.7650 -1.7472 H 1 noname 0.0625 51 H21 -4.8253 6.4463 -4.4414 H 1 noname 0.0625 52 H22 -7.3141 9.0960 -4.2913 H 1 noname 0.0422 53 H23 -6.1988 8.2021 -5.3412 H 1 noname 0.0422 54 H24 -4.9472 11.5401 -5.1318 H 1 noname 0.2213 @BOND 1 9 1 1 2 1 13 1 3 2 9 1 4 2 16 1 5 10 3 1 6 3 40 1 7 11 4 1 8 4 42 1 9 12 5 1 10 5 43 1 11 6 17 1 12 6 47 1 13 7 30 1 14 7 54 1 15 8 30 2 16 9 10 1 17 9 14 1 18 10 11 1 19 10 31 1 20 11 12 1 21 11 32 1 22 12 13 1 23 12 33 1 24 13 17 1 25 13 34 1 26 14 15 2 27 14 18 1 28 15 16 1 29 15 19 1 30 16 35 1 31 16 36 1 32 17 37 1 33 17 38 1 34 18 20 2 35 18 39 1 36 19 21 2 37 19 41 1 38 20 21 1 39 20 22 1 40 21 44 1 41 22 23 1 42 22 45 1 43 22 46 1 44 23 24 2 45 23 25 1 46 24 26 1 47 24 48 1 48 25 27 2 49 25 49 1 50 26 28 2 51 26 50 1 52 27 28 1 53 27 51 1 54 28 29 1 55 29 30 1 56 29 52 1 57 29 53 1 @SUBSTRUCTURE 1 noname 1