@MOLECULE 91936871 54 56 1 SMALL USER_CHARGES @ATOM 1 O1 2.0085 -2.2642 0.6587 O.2 1 noname -0.2941 2 N1 3.9034 -0.8702 0.1806 N.3 1 noname -0.0760 3 N2 1.1638 1.6669 -1.6800 N.3 1 noname -0.0346 4 C1 6.1027 -1.6351 0.7567 C.3 1 noname -0.0283 5 C2 6.7709 -2.8374 1.5071 C.3 1 noname -0.0492 6 C3 6.6227 -1.3150 -0.7108 C.3 1 noname -0.0492 7 C4 8.0157 -1.8772 -1.0643 C.3 1 noname -0.0530 8 C5 7.4024 -3.9161 0.5813 C.3 1 noname -0.0530 9 C6 8.2459 -3.3486 -0.5991 C.3 1 noname -0.0533 10 C7 4.5929 -1.9723 0.7963 C.3 1 noname 0.0058 11 C8 2.4975 -1.2258 0.1636 C.2 1 noname 0.0207 12 C9 1.7392 -0.1759 -0.5259 C.2 1 noname 0.0069 13 C10 0.3567 -0.1323 -0.5851 C.2 1 noname -0.0116 14 C11 1.2344 2.8637 -2.4222 C.3 1 noname -0.0539 15 C12 0.0455 1.0378 -1.3077 C.2 1 noname -0.0729 16 C13 2.2153 0.9538 -1.2197 C.2 1 noname -0.0606 17 C14 1.2802 2.5356 -3.9159 C.3 1 noname -0.0370 18 C15 1.3569 3.8342 -4.7212 C.3 1 noname -0.0520 19 C16 -0.6418 -1.0137 -0.0563 C.2 1 noname -0.0336 20 C17 -1.3094 1.4187 -1.5538 C.2 1 noname -0.0415 21 C18 1.4027 3.5060 -6.2149 C.3 1 noname -0.0561 22 C19 -1.9900 -0.6352 -0.3022 C.2 1 noname -0.0531 23 C20 -2.3165 0.5487 -1.0299 C.2 1 noname -0.0508 24 C21 1.4793 4.8047 -7.0203 C.3 1 noname -0.0654 25 H1 6.2549 -0.7388 1.3580 H 1 noname 0.0316 26 H2 6.0395 -3.3066 2.1653 H 1 noname 0.0270 27 H3 5.8930 -1.6673 -1.4398 H 1 noname 0.0270 28 H4 6.6293 -0.2348 -0.8564 H 1 noname 0.0270 29 H5 7.5975 -2.4117 2.0759 H 1 noname 0.0270 30 H6 8.1731 -1.8076 -2.1407 H 1 noname 0.0267 31 H7 6.6175 -4.5628 0.1890 H 1 noname 0.0267 32 H8 8.0212 -4.5864 1.1777 H 1 noname 0.0267 33 H9 8.7358 -1.2697 -0.5162 H 1 noname 0.0267 34 H10 8.1673 -4.0172 -1.4563 H 1 noname 0.0266 35 H11 9.2909 -3.3734 -0.2901 H 1 noname 0.0266 36 H12 4.2695 -2.0699 1.8326 H 1 noname 0.0435 37 H13 4.3313 -2.8859 0.2625 H 1 noname 0.0435 38 H14 4.3000 -0.0516 -0.1563 H 1 noname 0.1313 39 H15 0.3567 3.4745 -2.2111 H 1 noname 0.0472 40 H16 2.1342 3.4119 -2.1429 H 1 noname 0.0472 41 H17 3.1973 1.1952 -1.3534 H 1 noname 0.0799 42 H18 0.3805 1.9874 -4.1952 H 1 noname 0.0283 43 H19 2.1580 1.9248 -4.1270 H 1 noname 0.0283 44 H20 0.4791 4.4449 -4.5102 H 1 noname 0.0267 45 H21 2.2566 4.3824 -4.4419 H 1 noname 0.0267 46 H22 -0.4009 -1.8580 0.4628 H 1 noname 0.0629 47 H23 -1.5453 2.2639 -2.0739 H 1 noname 0.0642 48 H24 0.5029 2.9578 -6.4942 H 1 noname 0.0264 49 H25 2.2804 2.8953 -6.4260 H 1 noname 0.0264 50 H26 -2.7437 -1.2250 0.0506 H 1 noname 0.0622 51 H27 -3.2980 0.7813 -1.1810 H 1 noname 0.0623 52 H28 1.5119 4.5709 -8.0844 H 1 noname 0.0230 53 H29 0.6015 5.4154 -6.8092 H 1 noname 0.0230 54 H30 2.3790 5.3529 -6.7410 H 1 noname 0.0230 @BOND 1 1 11 2 2 2 10 1 3 2 11 1 4 2 38 1 5 3 14 1 6 3 15 1 7 3 16 1 8 4 5 1 9 4 6 1 10 4 10 1 11 4 25 1 12 5 8 1 13 5 26 1 14 5 29 1 15 6 7 1 16 6 27 1 17 6 28 1 18 7 9 1 19 7 30 1 20 7 33 1 21 8 9 1 22 8 31 1 23 8 32 1 24 9 34 1 25 9 35 1 26 10 36 1 27 10 37 1 28 11 12 1 29 12 13 1 30 12 16 2 31 13 15 1 32 13 19 2 33 14 17 1 34 14 39 1 35 14 40 1 36 15 20 2 37 16 41 1 38 17 18 1 39 17 42 1 40 17 43 1 41 18 21 1 42 18 44 1 43 18 45 1 44 19 22 1 45 19 46 1 46 20 23 1 47 20 47 1 48 21 24 1 49 21 48 1 50 21 49 1 51 22 23 2 52 22 50 1 53 23 51 1 54 24 52 1 55 24 53 1 56 24 54 1 @SUBSTRUCTURE 1 noname 1