@MOLECULE 50306633 71 77 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5335 -2.3210 -0.5787 O.2 1 noname -0.2749 2 C1 -0.3172 -1.2734 -1.2255 C.2 1 noname 0.0375 3 N1 -1.3269 -0.4378 -1.5046 N.3 1 noname -0.1344 4 N2 0.9244 -0.9860 -1.6396 N.3 1 noname -0.0607 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 -0.0076 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 -1.6751 3.0153 -2.6894 C.2 1 noname -0.0118 10 C7 0.2097 1.8958 -3.8833 C.2 1 noname -0.0118 11 C8 -0.6016 3.0694 -3.6662 C.2 1 noname -0.0184 12 C9 -0.3659 4.2731 -4.3985 C.2 1 noname 0.0746 13 N3 -1.1797 5.3731 -4.2994 N.2 1 noname -0.2583 14 N4 0.6834 4.3690 -5.2588 N.2 1 noname -0.2427 15 C10 -1.0382 6.5477 -4.9960 C.2 1 noname 0.0577 16 C11 0.9034 5.4983 -5.9640 C.2 1 noname 0.1132 17 N5 -1.9927 7.5381 -4.8809 N.3 1 noname -0.0864 18 C12 0.0842 6.6022 -5.8613 C.2 1 noname -0.0166 19 N6 1.8357 5.7668 -6.8804 N.3 1 noname 0.0477 20 C13 -3.3897 7.1089 -4.7069 C.3 1 noname 0.0310 21 C14 -1.6128 8.9556 -4.9937 C.3 1 noname 0.0310 22 C15 0.5989 7.5410 -6.7519 C.2 1 noname 0.0335 23 N7 1.6625 6.9733 -7.3457 N.2 1 noname -0.2884 24 C16 2.7677 4.7680 -7.3062 C.3 1 noname -0.0055 25 C17 -4.4098 8.2122 -5.1533 C.3 1 noname 0.0713 26 C18 -2.8089 9.8455 -5.4845 C.3 1 noname 0.0713 27 C19 4.2205 5.3310 -7.5939 C.3 1 noname -0.0273 28 C20 2.0445 3.9486 -8.4272 C.3 1 noname -0.0273 29 O2 -3.7831 9.0235 -6.1780 O.3 1 noname -0.3721 30 C21 -4.6600 9.2340 -4.0277 C.3 1 noname -0.0229 31 C22 -3.6288 10.3538 -4.2891 C.3 1 noname -0.0229 32 C23 4.8204 4.8246 -8.9430 C.3 1 noname 0.0032 33 C24 2.2923 4.6887 -9.7460 C.3 1 noname 0.0032 34 C25 3.8206 4.7540 -10.1518 C.3 1 noname 0.1684 35 O3 4.1306 5.8499 -11.0226 O.3 1 noname -0.3474 36 O4 4.1993 3.6401 -10.9879 O.3 1 noname -0.3474 37 C26 3.6962 5.4701 -12.3486 C.3 1 noname 0.0737 38 C27 3.8783 3.9429 -12.3696 C.3 1 noname 0.0737 39 H1 -2.2627 -0.6544 -1.1925 H 1 noname 0.1384 40 H2 1.0195 -0.4515 -2.4913 H 1 noname 0.1320 41 H3 1.8171 -1.3400 0.1710 H 1 noname 0.0397 42 H4 2.2477 -2.4682 -1.1367 H 1 noname 0.0397 43 H5 2.9038 -0.8136 -1.1367 H 1 noname 0.0397 44 H6 -2.7296 1.7907 -1.2210 H 1 noname 0.0639 45 H7 0.5936 -0.1861 -3.3267 H 1 noname 0.0639 46 H8 -2.3068 3.8842 -2.5046 H 1 noname 0.0630 47 H9 1.0185 1.9166 -4.6137 H 1 noname 0.0630 48 H10 -3.5110 6.2622 -5.3825 H 1 noname 0.0462 49 H11 -3.5106 6.9706 -3.6325 H 1 noname 0.0462 50 H12 -1.3712 9.2659 -3.9771 H 1 noname 0.0462 51 H13 -0.8466 8.9828 -5.7685 H 1 noname 0.0462 52 H14 0.2319 8.5480 -6.9502 H 1 noname 0.0865 53 H15 2.9446 4.1199 -6.4479 H 1 noname 0.0527 54 H16 -5.3224 7.7352 -5.5108 H 1 noname 0.0616 55 H17 -2.4187 10.6306 -6.1322 H 1 noname 0.0616 56 H18 4.1130 6.4099 -7.7056 H 1 noname 0.0288 57 H19 4.8649 4.9253 -6.8140 H 1 noname 0.0288 58 H20 2.5432 2.9825 -8.5054 H 1 noname 0.0288 59 H21 0.9730 3.9946 -8.2324 H 1 noname 0.0288 60 H22 -5.6549 9.6543 -4.1742 H 1 noname 0.0294 61 H23 -4.4037 8.7571 -3.0816 H 1 noname 0.0294 62 H24 -2.9635 10.4053 -3.4272 H 1 noname 0.0294 63 H25 -4.1722 11.2418 -4.6119 H 1 noname 0.0294 64 H26 5.5655 5.5691 -9.2236 H 1 noname 0.0322 65 H27 5.1234 3.7947 -8.7542 H 1 noname 0.0322 66 H28 1.7936 4.0916 -10.5095 H 1 noname 0.0322 67 H29 1.9753 5.7156 -9.5639 H 1 noname 0.0322 68 H30 2.6327 5.6997 -12.4142 H 1 noname 0.0591 69 H31 4.3953 5.9187 -13.0544 H 1 noname 0.0591 70 H32 4.7558 3.6976 -12.9678 H 1 noname 0.0591 71 H33 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 7 9 1 9 8 10 2 10 9 11 2 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 1 18 15 18 2 19 16 19 1 20 16 18 1 21 17 20 1 22 17 21 1 23 18 22 1 24 19 23 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 23 2 29 24 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 1 37 30 31 1 38 32 34 1 39 33 34 1 40 34 35 1 41 34 36 1 42 35 37 1 43 36 38 1 44 37 38 1 45 3 39 1 46 4 40 1 47 6 41 1 48 6 42 1 49 6 43 1 50 7 44 1 51 8 45 1 52 9 46 1 53 10 47 1 54 20 48 1 55 20 49 1 56 21 50 1 57 21 51 1 58 22 52 1 59 24 53 1 60 25 54 1 61 26 55 1 62 27 56 1 63 27 57 1 64 28 58 1 65 28 59 1 66 30 60 1 67 30 61 1 68 31 62 1 69 31 63 1 70 32 64 1 71 32 65 1 72 33 66 1 73 33 67 1 74 37 68 1 75 37 69 1 76 38 70 1 77 38 71 1 @SUBSTRUCTURE 1 noname 1