@MOLECULE 50306635 74 80 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5335 -2.3210 -0.5787 O.2 1 noname -0.2747 2 C1 -0.3172 -1.2734 -1.2255 C.2 1 noname 0.0382 3 N1 -1.3269 -0.4378 -1.5046 N.3 1 noname -0.1343 4 N2 0.9244 -0.9860 -1.6396 N.3 1 noname -0.0587 5 C2 -1.0950 0.6852 -2.1979 C.2 1 noname -0.0033 6 C3 2.0363 -1.4270 -0.8932 C.3 1 noname 0.0011 7 C4 -1.9236 1.8264 -1.9539 C.2 1 noname -0.0222 8 C5 -0.0248 0.6951 -3.1559 C.2 1 noname -0.0222 9 C6 3.3250 -0.9688 -1.5789 C.3 1 noname -0.0521 10 C7 -1.6751 3.0153 -2.6894 C.2 1 noname -0.0118 11 C8 0.2097 1.8958 -3.8833 C.2 1 noname -0.0118 12 C9 -0.6016 3.0694 -3.6662 C.2 1 noname -0.0184 13 C10 -0.3659 4.2731 -4.3985 C.2 1 noname 0.0746 14 N3 -1.1797 5.3731 -4.2994 N.2 1 noname -0.2583 15 N4 0.6834 4.3690 -5.2588 N.2 1 noname -0.2427 16 C11 -1.0382 6.5477 -4.9960 C.2 1 noname 0.0577 17 C12 0.9034 5.4983 -5.9640 C.2 1 noname 0.1132 18 N5 -1.9927 7.5381 -4.8809 N.3 1 noname -0.0864 19 C13 0.0842 6.6022 -5.8613 C.2 1 noname -0.0166 20 N6 1.8357 5.7668 -6.8804 N.3 1 noname 0.0477 21 C14 -3.3897 7.1089 -4.7069 C.3 1 noname 0.0310 22 C15 -1.6128 8.9556 -4.9937 C.3 1 noname 0.0310 23 C16 0.5989 7.5410 -6.7519 C.2 1 noname 0.0335 24 N7 1.6625 6.9733 -7.3457 N.2 1 noname -0.2884 25 C17 2.7677 4.7680 -7.3062 C.3 1 noname -0.0055 26 C18 -4.4098 8.2122 -5.1533 C.3 1 noname 0.0713 27 C19 -2.8089 9.8455 -5.4845 C.3 1 noname 0.0713 28 C20 4.2205 5.3310 -7.5939 C.3 1 noname -0.0273 29 C21 2.0445 3.9486 -8.4272 C.3 1 noname -0.0273 30 O2 -3.7831 9.0235 -6.1780 O.3 1 noname -0.3721 31 C22 -4.6600 9.2340 -4.0277 C.3 1 noname -0.0229 32 C23 -3.6288 10.3538 -4.2891 C.3 1 noname -0.0229 33 C24 4.8204 4.8246 -8.9430 C.3 1 noname 0.0032 34 C25 2.2923 4.6887 -9.7460 C.3 1 noname 0.0032 35 C26 3.8206 4.7540 -10.1518 C.3 1 noname 0.1684 36 O3 4.1306 5.8499 -11.0226 O.3 1 noname -0.3474 37 O4 4.1993 3.6401 -10.9879 O.3 1 noname -0.3474 38 C27 3.6962 5.4701 -12.3486 C.3 1 noname 0.0737 39 C28 3.8783 3.9429 -12.3696 C.3 1 noname 0.0737 40 H1 -2.2627 -0.6544 -1.1925 H 1 noname 0.1384 41 H2 1.0195 -0.4515 -2.4913 H 1 noname 0.1323 42 H3 1.9613 -0.9148 0.0661 H 1 noname 0.0430 43 H4 1.9981 -2.5155 -0.9343 H 1 noname 0.0430 44 H5 -2.7296 1.7907 -1.2210 H 1 noname 0.0639 45 H6 0.5936 -0.1861 -3.3267 H 1 noname 0.0639 46 H7 4.0650 -0.7057 -0.8230 H 1 noname 0.0243 47 H8 3.7122 -1.7757 -2.2010 H 1 noname 0.0243 48 H9 3.1159 -0.0986 -2.2010 H 1 noname 0.0243 49 H10 -2.3068 3.8842 -2.5046 H 1 noname 0.0630 50 H11 1.0185 1.9166 -4.6137 H 1 noname 0.0630 51 H12 -3.5110 6.2622 -5.3825 H 1 noname 0.0462 52 H13 -3.5106 6.9706 -3.6325 H 1 noname 0.0462 53 H14 -1.3712 9.2659 -3.9771 H 1 noname 0.0462 54 H15 -0.8466 8.9828 -5.7685 H 1 noname 0.0462 55 H16 0.2319 8.5480 -6.9502 H 1 noname 0.0865 56 H17 2.9446 4.1199 -6.4479 H 1 noname 0.0527 57 H18 -5.3224 7.7352 -5.5108 H 1 noname 0.0616 58 H19 -2.4187 10.6306 -6.1322 H 1 noname 0.0616 59 H20 4.1130 6.4099 -7.7056 H 1 noname 0.0288 60 H21 4.8649 4.9253 -6.8140 H 1 noname 0.0288 61 H22 2.5432 2.9825 -8.5054 H 1 noname 0.0288 62 H23 0.9730 3.9946 -8.2324 H 1 noname 0.0288 63 H24 -5.6549 9.6543 -4.1742 H 1 noname 0.0294 64 H25 -4.4037 8.7571 -3.0816 H 1 noname 0.0294 65 H26 -2.9635 10.4053 -3.4272 H 1 noname 0.0294 66 H27 -4.1722 11.2418 -4.6119 H 1 noname 0.0294 67 H28 5.5655 5.5691 -9.2236 H 1 noname 0.0322 68 H29 5.1234 3.7947 -8.7542 H 1 noname 0.0322 69 H30 1.7936 4.0916 -10.5095 H 1 noname 0.0322 70 H31 1.9753 5.7156 -9.5639 H 1 noname 0.0322 71 H32 2.6327 5.6997 -12.4142 H 1 noname 0.0591 72 H33 4.3953 5.9187 -13.0544 H 1 noname 0.0591 73 H34 4.7558 3.6976 -12.9678 H 1 noname 0.0591 74 H35 2.9196 3.4735 -12.5904 H 1 noname 0.0591 @BOND 1 1 2 2 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 9 1 9 7 10 1 10 8 11 2 11 10 12 2 12 11 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 20 1 21 17 19 1 22 18 21 1 23 18 22 1 24 19 23 1 25 20 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 23 24 2 30 25 28 1 31 25 29 1 32 26 30 1 33 26 31 1 34 27 32 1 35 27 30 1 36 28 33 1 37 29 34 1 38 31 32 1 39 33 35 1 40 34 35 1 41 35 36 1 42 35 37 1 43 36 38 1 44 37 39 1 45 38 39 1 46 3 40 1 47 4 41 1 48 6 42 1 49 6 43 1 50 7 44 1 51 8 45 1 52 9 46 1 53 9 47 1 54 9 48 1 55 10 49 1 56 11 50 1 57 21 51 1 58 21 52 1 59 22 53 1 60 22 54 1 61 23 55 1 62 25 56 1 63 26 57 1 64 27 58 1 65 28 59 1 66 28 60 1 67 29 61 1 68 29 62 1 69 31 63 1 70 31 64 1 71 32 65 1 72 32 66 1 73 33 67 1 74 33 68 1 75 34 69 1 76 34 70 1 77 38 71 1 78 38 72 1 79 39 73 1 80 39 74 1 @SUBSTRUCTURE 1 noname 1