@MOLECULE 72941916 95 99 1 SMALL USER_CHARGES @ATOM 1 O1 10.0887 4.1330 5.3635 O.3 1 noname -0.2744 2 O2 1.8871 5.5062 -5.5557 O.3 1 noname -0.2739 3 N1 11.7005 3.7850 8.6601 N.3 1 noname -0.3070 4 N2 -1.3468 5.6720 -7.3167 N.3 1 noname -0.3070 5 C1 4.6212 3.5963 3.7426 C.3 1 noname 0.0507 6 C2 4.5015 3.1544 2.2878 C.2 1 noname -0.0473 7 C3 6.0764 3.7545 4.1290 C.2 1 noname -0.0611 8 C4 3.8041 2.7964 4.7505 C.2 1 noname -0.0505 9 C5 4.3663 2.3620 -0.5325 C.2 1 noname -0.0408 10 C6 4.3475 1.8943 -1.9186 C.2 1 noname -0.0300 11 C7 4.8904 4.0292 1.2355 C.2 1 noname -0.0502 12 C8 4.0789 1.8590 1.8702 C.2 1 noname -0.0502 13 C9 5.0408 0.7068 -2.2776 C.2 1 noname -0.0269 14 C10 4.8590 3.6304 -0.1242 C.2 1 noname -0.0441 15 C11 3.9678 1.4912 0.5148 C.2 1 noname -0.0441 16 C12 3.6042 2.8159 -2.7716 C.2 1 noname -0.0511 17 C13 6.6060 5.0072 4.5510 C.2 1 noname -0.0444 18 C14 6.9819 2.6628 4.0653 C.2 1 noname -0.0444 19 C15 6.2908 0.5332 -1.4796 C.3 1 noname -0.0295 20 C16 2.6308 3.3524 5.3332 C.2 1 noname -0.0552 21 C17 4.1251 1.4591 5.1167 C.2 1 noname -0.0552 22 C18 5.0402 -0.4347 -3.2743 C.2 1 noname -0.0426 23 C19 7.9518 5.1470 4.9505 C.2 1 noname -0.0289 24 C20 8.3132 2.7751 4.5131 C.2 1 noname -0.0289 25 C21 8.7987 4.0210 4.9570 C.2 1 noname -0.0005 26 C22 3.7634 2.6934 -4.1784 C.2 1 noname -0.0352 27 C23 2.8607 3.9968 -2.3381 C.2 1 noname -0.0352 28 C24 1.7781 2.5896 6.1593 C.2 1 noname -0.0604 29 C25 3.2633 0.6788 5.9136 C.2 1 noname -0.0604 30 C26 7.4569 1.2073 -2.2053 C.3 1 noname -0.0612 31 C27 2.0818 1.2425 6.4261 C.2 1 noname -0.0628 32 C28 5.5043 -1.7782 -2.8621 C.2 1 noname -0.0482 33 C29 4.5888 -0.5137 -4.6549 C.2 1 noname -0.0482 34 C30 3.1074 3.5158 -5.1156 C.2 1 noname -0.0255 35 C31 2.2759 4.8922 -3.2671 C.2 1 noname -0.0255 36 C32 2.3908 4.6376 -4.6503 C.2 1 noname 0.0033 37 C33 10.1663 3.8993 6.7620 C.3 1 noname 0.0661 38 C34 11.6206 4.0256 7.2202 C.3 1 noname 0.0217 39 C35 5.7696 -2.8862 -3.6807 C.2 1 noname -0.0580 40 C36 4.8691 -1.6026 -5.5507 C.2 1 noname -0.0580 41 C37 5.4842 -2.7898 -5.0582 C.2 1 noname -0.0602 42 C38 0.5746 5.1036 -5.9185 C.3 1 noname 0.0661 43 C39 0.0045 6.0866 -6.9431 C.3 1 noname 0.0217 44 C40 13.0901 3.9056 9.0980 C.3 1 noname -0.0135 45 C41 11.2109 2.4398 8.9573 C.3 1 noname -0.0135 46 C42 -1.8915 6.6114 -8.2957 C.3 1 noname -0.0135 47 C43 -2.1983 5.6582 -6.1284 C.3 1 noname -0.0135 48 H1 4.2011 4.6076 3.7650 H 1 noname 0.0452 49 H2 5.2153 4.9806 1.4769 H 1 noname 0.0626 50 H3 3.8851 1.1236 2.5466 H 1 noname 0.0626 51 H4 5.2304 4.2995 -0.8246 H 1 noname 0.0629 52 H5 3.6026 0.5690 0.2969 H 1 noname 0.0629 53 H6 6.0136 5.8451 4.5636 H 1 noname 0.0626 54 H7 6.6792 1.7659 3.6812 H 1 noname 0.0626 55 H8 6.1615 0.9891 -0.4980 H 1 noname 0.0313 56 H9 6.5019 -0.5296 -1.3616 H 1 noname 0.0313 57 H10 2.3635 4.3230 5.1372 H 1 noname 0.0625 58 H11 4.9728 1.0083 4.7749 H 1 noname 0.0625 59 H12 8.3178 6.0680 5.2273 H 1 noname 0.0650 60 H13 8.9318 1.9538 4.4988 H 1 noname 0.0650 61 H14 4.4680 2.1019 -4.5525 H 1 noname 0.0630 62 H15 2.7411 4.3091 -1.3684 H 1 noname 0.0630 63 H16 0.9220 3.0041 6.5441 H 1 noname 0.0622 64 H17 3.4846 -0.3063 6.1036 H 1 noname 0.0622 65 H18 8.3694 1.0806 -1.6227 H 1 noname 0.0234 66 H19 7.2458 2.2701 -2.3233 H 1 noname 0.0234 67 H20 7.5863 0.7514 -3.1869 H 1 noname 0.0234 68 H21 1.4454 0.6697 6.9899 H 1 noname 0.0622 69 H22 5.6739 -2.0205 -1.8855 H 1 noname 0.0629 70 H23 3.9905 0.1754 -5.0675 H 1 noname 0.0629 71 H24 3.1501 3.3037 -6.1123 H 1 noname 0.0650 72 H25 1.7742 5.7169 -2.9378 H 1 noname 0.0650 73 H26 9.5548 4.6329 7.2874 H 1 noname 0.0585 74 H27 9.8013 2.8964 6.9836 H 1 noname 0.0585 75 H28 11.9856 5.0285 6.9986 H 1 noname 0.0454 76 H29 12.2321 3.2920 6.6948 H 1 noname 0.0454 77 H30 6.1602 -3.7427 -3.2881 H 1 noname 0.0622 78 H31 4.6277 -1.5253 -6.5387 H 1 noname 0.0622 79 H32 5.7140 -3.5563 -5.6908 H 1 noname 0.0622 80 H33 -0.0603 5.0933 -5.0326 H 1 noname 0.0585 81 H34 0.6081 4.1045 -6.3532 H 1 noname 0.0585 82 H35 -0.0290 7.0856 -6.5084 H 1 noname 0.0454 83 H36 0.6394 6.0969 -7.8290 H 1 noname 0.0454 84 H37 13.1497 3.7263 10.1714 H 1 noname 0.0394 85 H38 13.4551 4.9085 8.8764 H 1 noname 0.0394 86 H39 13.7016 3.1721 8.5725 H 1 noname 0.0394 87 H40 11.2705 2.2605 10.0308 H 1 noname 0.0394 88 H41 10.1749 2.3499 8.6308 H 1 noname 0.0394 89 H42 11.8224 1.7063 8.4319 H 1 noname 0.0394 90 H43 -3.2058 5.3491 -6.4069 H 1 noname 0.0394 91 H44 -2.2319 6.6572 -5.6938 H 1 noname 0.0394 92 H45 -1.7922 4.9579 -5.3985 H 1 noname 0.0394 93 H46 -2.8990 6.3023 -8.5742 H 1 noname 0.0394 94 H47 -1.9250 7.6104 -7.8611 H 1 noname 0.0394 95 H48 -1.2566 6.6217 -9.1816 H 1 noname 0.0394 @BOND 1 1 25 1 2 1 37 1 3 2 36 1 4 2 42 1 5 3 38 1 6 3 44 1 7 3 45 1 8 4 43 1 9 4 46 1 10 4 47 1 11 5 6 1 12 5 7 1 13 5 8 1 14 5 48 1 15 6 11 2 16 6 12 1 17 7 17 2 18 7 18 1 19 8 20 2 20 8 21 1 21 9 10 1 22 9 14 2 23 9 15 1 24 10 13 2 25 10 16 1 26 11 14 1 27 11 49 1 28 12 15 2 29 12 50 1 30 13 19 1 31 13 22 1 32 14 51 1 33 15 52 1 34 16 26 2 35 16 27 1 36 17 23 1 37 17 53 1 38 18 24 2 39 18 54 1 40 19 30 1 41 19 55 1 42 19 56 1 43 20 28 1 44 20 57 1 45 21 29 2 46 21 58 1 47 22 32 2 48 22 33 1 49 23 25 2 50 23 59 1 51 24 25 1 52 24 60 1 53 26 34 1 54 26 61 1 55 27 35 2 56 27 62 1 57 28 31 2 58 28 63 1 59 29 31 1 60 29 64 1 61 30 65 1 62 30 66 1 63 30 67 1 64 31 68 1 65 32 39 1 66 32 69 1 67 33 40 2 68 33 70 1 69 34 36 2 70 34 71 1 71 35 36 1 72 35 72 1 73 37 38 1 74 37 73 1 75 37 74 1 76 38 75 1 77 38 76 1 78 39 41 2 79 39 77 1 80 40 41 1 81 40 78 1 82 41 79 1 83 42 43 1 84 42 80 1 85 42 81 1 86 43 82 1 87 43 83 1 88 44 84 1 89 44 85 1 90 44 86 1 91 45 87 1 92 45 88 1 93 45 89 1 94 46 93 1 95 46 94 1 96 46 95 1 97 47 90 1 98 47 91 1 99 47 92 1 @SUBSTRUCTURE 1 noname 1