@MOLECULE 121225712 76 80 1 SMALL USER_CHARGES @ATOM 1 O1 2.6306 -1.3095 13.7321 O.3 1 noname -0.2188 2 O2 7.2824 -4.3122 9.4095 O.3 1 noname -0.2188 3 O3 4.5763 -0.9046 12.6725 O.2 1 noname -0.2558 4 O4 6.1118 -3.6317 11.2092 O.2 1 noname -0.2558 5 N1 2.1257 0.8537 7.1992 N.3 1 noname -0.0795 6 N2 1.2152 -3.0647 7.5631 N.3 1 noname -0.0795 7 N3 -0.7012 0.9847 6.5516 N.2 1 noname -0.2290 8 N4 -1.3873 -2.2472 6.8723 N.2 1 noname -0.2290 9 C1 2.9533 0.6513 9.2299 C.2 1 noname -0.0253 10 C2 2.5026 -3.3313 9.3116 C.2 1 noname -0.0253 11 C3 2.7118 -0.0291 8.0192 C.2 1 noname -0.0821 12 C4 2.2723 -2.5311 8.1770 C.2 1 noname -0.0821 13 C5 2.3940 1.9384 9.0728 C.2 1 noname -0.0293 14 C6 1.3662 -4.1634 9.4554 C.2 1 noname -0.0292 15 C7 3.6508 0.1060 10.4277 C.3 1 noname -0.0164 16 C8 3.7467 -3.4010 10.1061 C.3 1 noname -0.0164 17 C9 1.7700 1.9684 7.8268 C.2 1 noname -0.0987 18 C10 0.5540 -3.9213 8.3382 C.2 1 noname -0.0984 19 C11 2.7204 -1.3576 7.5407 C.2 1 noname -0.0297 20 C12 0.7553 2.8087 7.3209 C.2 1 noname -0.0068 21 C13 2.6210 -0.3332 11.5023 C.3 1 noname 0.0376 22 C14 -0.7717 -4.3129 8.0728 C.2 1 noname -0.0050 23 C15 4.8990 -3.8594 9.2101 C.3 1 noname 0.0376 24 C16 -0.3369 2.2953 6.5719 C.2 1 noname 0.0157 25 C17 -1.6644 -3.4943 7.3402 C.2 1 noname 0.0195 26 C18 2.3257 3.0301 10.0385 C.3 1 noname 0.0095 27 C19 1.0229 -5.0349 10.5911 C.3 1 noname 0.0095 28 C20 -1.2728 3.0030 5.8001 C.2 1 noname 0.0134 29 C21 -3.0121 -3.7690 7.0516 C.2 1 noname 0.0168 30 C22 -2.4679 -1.6983 6.2876 C.2 1 noname 0.0205 31 C23 -3.5062 -2.6488 6.3814 C.2 1 noname 0.0139 32 C24 -1.8348 0.7970 5.8482 C.2 1 noname 0.0240 33 C25 -2.1947 2.0574 5.3250 C.2 1 noname 0.0173 34 C26 -2.5903 -0.4011 5.7156 C.2 1 noname 0.0268 35 C27 -1.2557 4.4684 5.5523 C.3 1 noname 0.0160 36 C28 -4.9105 -2.4531 5.9408 C.3 1 noname 0.0160 37 C29 3.3270 -0.8635 12.6651 C.2 1 noname 0.1349 38 C30 6.1282 -3.9283 9.9950 C.2 1 noname 0.1349 39 C31 -3.7592 -5.0015 7.4470 C.2 1 noname -0.0447 40 C32 -3.3699 2.3391 4.4552 C.2 1 noname -0.0447 41 C33 -4.7544 -5.4486 6.6864 C.2 1 noname -0.0802 42 C34 -3.3316 3.3508 3.5928 C.2 1 noname -0.0802 43 H1 4.2587 -0.7503 10.1356 H 1 noname 0.0322 44 H2 4.2615 0.8727 10.9044 H 1 noname 0.0322 45 H3 3.6169 -4.1110 10.9229 H 1 noname 0.0322 46 H4 3.9732 -2.4157 10.5137 H 1 noname 0.0322 47 H5 2.7266 -1.4245 6.5122 H 1 noname 0.0662 48 H6 0.7292 3.8102 7.5662 H 1 noname 0.0665 49 H7 1.9710 -1.1045 11.0890 H 1 noname 0.0376 50 H8 2.0204 0.5255 11.8024 H 1 noname 0.0376 51 H9 -1.1580 -5.1592 8.5031 H 1 noname 0.0665 52 H10 4.6726 -4.8447 8.8025 H 1 noname 0.0376 53 H11 5.0288 -3.1494 8.3933 H 1 noname 0.0376 54 H12 1.2828 3.2884 10.2218 H 1 noname 0.0280 55 H13 2.8510 3.8991 9.6422 H 1 noname 0.0280 56 H14 2.7925 2.7184 10.9729 H 1 noname 0.0280 57 H15 0.9241 -4.4328 11.4943 H 1 noname 0.0280 58 H16 0.0798 -5.5422 10.3877 H 1 noname 0.0280 59 H17 1.8106 -5.7751 10.7322 H 1 noname 0.0280 60 H18 -3.4109 -0.3001 5.1245 H 1 noname 0.0668 61 H19 -1.3271 4.9984 6.5021 H 1 noname 0.0280 62 H20 -2.1012 4.7399 4.9203 H 1 noname 0.0280 63 H21 -0.3262 4.7416 5.0528 H 1 noname 0.0280 64 H22 -4.9377 -2.3286 4.8583 H 1 noname 0.0280 65 H23 -5.5040 -3.3232 6.2215 H 1 noname 0.0280 66 H24 -5.3208 -1.5637 6.4192 H 1 noname 0.0280 67 H25 -3.5134 -5.4851 8.2751 H 1 noname 0.0623 68 H26 -4.1798 1.7734 4.5189 H 1 noname 0.0623 69 H27 -5.2493 -6.2650 6.9483 H 1 noname 0.0538 70 H28 -5.0003 -4.9650 5.8583 H 1 noname 0.0538 71 H29 -4.1130 3.5381 3.0145 H 1 noname 0.0538 72 H30 -2.5217 3.9166 3.5291 H 1 noname 0.0538 73 H31 2.9954 -2.0280 14.2898 H 1 noname 0.2213 74 H32 7.9681 -4.7751 9.9349 H 1 noname 0.2213 75 H33 1.8374 0.6505 6.3028 H 1 noname 0.1528 76 H34 0.9073 -2.7781 6.6951 H 1 noname 0.1528 @BOND 1 1 37 1 2 1 73 1 3 2 38 1 4 2 74 1 5 3 37 2 6 4 38 2 7 5 11 1 8 5 17 1 9 5 75 1 10 6 12 1 11 6 18 1 12 6 76 1 13 7 24 2 14 7 32 1 15 8 25 1 16 8 30 2 17 9 11 1 18 9 13 2 19 9 15 1 20 10 12 2 21 10 14 1 22 10 16 1 23 11 19 2 24 12 19 1 25 13 17 1 26 13 26 1 27 14 18 2 28 14 27 1 29 15 21 1 30 15 43 1 31 15 44 1 32 16 23 1 33 16 45 1 34 16 46 1 35 17 20 2 36 18 22 1 37 19 47 1 38 20 24 1 39 20 48 1 40 21 37 1 41 21 49 1 42 21 50 1 43 22 25 2 44 22 51 1 45 23 38 1 46 23 52 1 47 23 53 1 48 24 28 1 49 25 29 1 50 26 54 1 51 26 55 1 52 26 56 1 53 27 57 1 54 27 58 1 55 27 59 1 56 28 33 2 57 28 35 1 58 29 31 2 59 29 39 1 60 30 31 1 61 30 34 1 62 31 36 1 63 32 33 1 64 32 34 2 65 33 40 1 66 34 60 1 67 35 61 1 68 35 62 1 69 35 63 1 70 36 64 1 71 36 65 1 72 36 66 1 73 39 41 2 74 39 67 1 75 40 42 2 76 40 68 1 77 41 69 1 78 41 70 1 79 42 71 1 80 42 72 1 @SUBSTRUCTURE 1 noname 1