@MOLECULE 76956156 62 64 1 SMALL USER_CHARGES @ATOM 1 S1 5.1838 1.3398 -1.1368 S.3 1 noname -0.1178 2 O1 0.8130 -3.4023 1.1157 O.3 1 noname -0.3867 3 O2 -6.2072 -0.1611 0.1375 O.2 1 noname -0.2976 4 N1 -1.8313 -2.7072 -0.0246 N.3 1 noname -0.2951 5 N2 -4.6272 -1.7020 0.5405 N.3 1 noname -0.0687 6 C1 -0.5378 -1.9851 -0.3788 C.3 1 noname 0.0371 7 C2 -2.3429 -2.5905 1.4065 C.3 1 noname 0.0120 8 C3 -2.9160 -2.6838 -1.0812 C.3 1 noname 0.0120 9 C4 -3.8862 -2.4242 1.6301 C.3 1 noname 0.0189 10 C5 -3.9760 -1.5830 -0.8067 C.3 1 noname 0.0189 11 C6 0.5482 -2.0404 0.7557 C.3 1 noname 0.0943 12 C7 0.0461 -2.4737 -1.7482 C.3 1 noname -0.0467 13 C8 1.7581 -1.2207 0.4163 C.2 1 noname -0.0403 14 C9 -5.8394 -1.1772 0.7658 C.2 1 noname 0.0189 15 C10 1.7719 0.1870 0.6967 C.2 1 noname -0.0417 16 C11 2.8348 -1.8387 -0.3119 C.2 1 noname -0.0417 17 C12 -6.6695 -1.7501 1.6781 C.2 1 noname 0.0276 18 C13 2.8596 0.9960 0.2222 C.2 1 noname -0.0357 19 C14 3.9033 -1.0386 -0.8072 C.2 1 noname -0.0357 20 C15 3.8895 0.3654 -0.5299 C.2 1 noname -0.0275 21 C16 -7.8726 -1.2293 1.9018 C.2 1 noname -0.0184 22 C17 4.7573 1.9511 -2.7751 C.3 1 noname 0.0038 23 C18 -8.7027 -1.8022 2.8141 C.2 1 noname -0.0446 24 C19 5.9019 2.8129 -3.3118 C.3 1 noname -0.0532 25 C20 4.5252 0.7677 -3.7166 C.3 1 noname -0.0532 26 C21 -9.9601 -1.2578 3.0479 C.2 1 noname -0.0500 27 C22 -8.2937 -2.9321 3.5128 C.2 1 noname -0.0500 28 C23 -10.8086 -1.8434 3.9803 C.2 1 noname -0.0588 29 C24 -9.1421 -3.5176 4.4452 C.2 1 noname -0.0588 30 C25 -10.3995 -2.9733 4.6790 C.2 1 noname -0.0610 31 H1 -0.8025 -0.9417 -0.5179 H 1 noname 0.0494 32 H2 -3.4050 -3.6571 -1.1215 H 1 noname 0.0444 33 H3 -2.4718 -2.5022 -2.0599 H 1 noname 0.0444 34 H4 -1.9798 -3.4352 1.9921 H 1 noname 0.0444 35 H5 -1.8254 -1.7245 1.8190 H 1 noname 0.0444 36 H6 -4.3378 -3.4033 1.7894 H 1 noname 0.0449 37 H7 -4.0843 -1.9337 2.5831 H 1 noname 0.0449 38 H8 -4.7400 -1.6126 -1.5835 H 1 noname 0.0449 39 H9 -3.5326 -0.5882 -0.8500 H 1 noname 0.0449 40 H10 0.1652 -1.6234 1.6955 H 1 noname 0.0668 41 H11 0.9682 -1.9339 -1.9634 H 1 noname 0.0247 42 H12 -0.6787 -2.2851 -2.5402 H 1 noname 0.0247 43 H13 0.2549 -3.5422 -1.6937 H 1 noname 0.0247 44 H14 1.4908 -3.4273 1.8231 H 1 noname 0.2109 45 H15 1.0128 0.6107 1.2303 H 1 noname 0.0626 46 H16 2.8323 -2.8460 -0.4725 H 1 noname 0.0626 47 H17 -6.3782 -2.5549 2.1757 H 1 noname 0.0675 48 H18 2.8928 1.9962 0.4193 H 1 noname 0.0634 49 H19 4.6611 -1.4565 -1.3472 H 1 noname 0.0634 50 H20 -8.1639 -0.4245 1.4042 H 1 noname 0.0630 51 H21 3.8490 2.5505 -2.7142 H 1 noname 0.0414 52 H22 5.6437 3.1831 -4.3040 H 1 noname 0.0241 53 H23 6.0673 3.6561 -2.6411 H 1 noname 0.0241 54 H24 6.8103 2.2135 -3.3728 H 1 noname 0.0241 55 H25 4.2669 1.1379 -4.7088 H 1 noname 0.0241 56 H26 3.7097 0.1537 -3.3343 H 1 noname 0.0241 57 H27 5.4335 0.1683 -3.7776 H 1 noname 0.0241 58 H28 -10.2603 -0.4287 2.5352 H 1 noname 0.0628 59 H29 -7.3710 -3.3315 3.3412 H 1 noname 0.0628 60 H30 -11.7313 -1.4439 4.1519 H 1 noname 0.0622 61 H31 -8.8420 -4.3468 4.9579 H 1 noname 0.0622 62 H32 -11.0221 -3.4029 5.3632 H 1 noname 0.0622 @BOND 1 1 20 1 2 1 22 1 3 11 2 1 4 2 44 1 5 3 14 2 6 4 6 1 7 4 7 1 8 4 8 1 9 5 9 1 10 5 10 1 11 5 14 1 12 6 11 1 13 6 12 1 14 6 31 1 15 7 9 1 16 7 34 1 17 7 35 1 18 8 10 1 19 8 32 1 20 8 33 1 21 9 36 1 22 9 37 1 23 10 38 1 24 10 39 1 25 11 13 1 26 11 40 1 27 12 41 1 28 12 42 1 29 12 43 1 30 13 15 2 31 13 16 1 32 14 17 1 33 15 18 1 34 15 45 1 35 16 19 2 36 16 46 1 37 17 21 2 38 17 47 1 39 18 20 2 40 18 48 1 41 19 20 1 42 19 49 1 43 21 23 1 44 21 50 1 45 22 24 1 46 22 25 1 47 22 51 1 48 23 26 2 49 23 27 1 50 24 52 1 51 24 53 1 52 24 54 1 53 25 55 1 54 25 56 1 55 25 57 1 56 26 28 1 57 26 58 1 58 27 29 2 59 27 59 1 60 28 30 2 61 28 60 1 62 29 30 1 63 29 61 1 64 30 62 1 @SUBSTRUCTURE 1 noname 1