@MOLECULE 91617800 125 133 1 SMALL USER_CHARGES @ATOM 1 O1 5.3372 -1.5334 -0.0081 O.3 1 noname -0.1973 2 O2 4.3312 0.3734 -1.5147 O.3 1 noname -0.3756 3 O3 6.6462 1.9618 -1.7785 O.3 1 noname -0.1992 4 O4 5.4793 3.2165 -0.3293 O.2 1 noname -0.2411 5 O5 4.5862 6.4098 3.0792 O.3 1 noname -0.2744 6 O6 4.9916 -3.4990 -0.9428 O.2 1 noname -0.2484 7 O7 4.8046 3.7934 7.1962 O.3 1 noname -0.2049 8 O8 7.0160 3.5611 7.0600 O.2 1 noname -0.2485 9 O9 10.8722 7.4251 2.1335 O.3 1 noname -0.3884 10 N1 4.9127 -1.4449 2.7950 N.3 1 noname -0.2947 11 N2 3.2193 2.2506 0.9381 N.3 1 noname -0.1282 12 N3 4.1872 6.3681 5.8047 N.3 1 noname -0.0784 13 N4 7.9139 -3.2740 -1.7137 N.3 1 noname -0.3001 14 N5 9.8241 6.8294 5.6426 N.3 1 noname -0.2998 15 C1 4.2815 0.8308 2.3143 C.3 1 noname 0.0340 16 C2 5.4813 -0.0992 2.6144 C.3 1 noname 0.0331 17 C3 6.6333 -0.1787 1.5683 C.3 1 noname 0.0349 18 C4 3.8752 0.9913 0.8004 C.3 1 noname 0.0666 19 C5 4.9674 0.8592 -0.3153 C.3 1 noname 0.1946 20 C6 3.1700 0.1201 3.1584 C.3 1 noname -0.0274 21 C7 5.9584 -0.2492 0.1673 C.3 1 noname 0.1178 22 C8 4.4402 2.2512 2.7155 C.2 1 noname -0.0648 23 C9 3.7153 -1.2442 3.6065 C.3 1 noname -0.0001 24 C10 7.6473 1.0202 1.6719 C.3 1 noname -0.0428 25 C11 3.8461 3.0747 1.7832 C.2 1 noname -0.0165 26 C12 7.4687 -1.3985 1.7791 C.2 1 noname -0.0757 27 C13 5.8828 -2.4563 3.3103 C.3 1 noname 0.0168 28 C14 7.1502 -2.3958 2.6048 C.2 1 noname -0.0748 29 C15 5.6938 2.0796 -0.8001 C.2 1 noname 0.1579 30 C16 4.9563 2.8120 3.8899 C.2 1 noname -0.0372 31 C17 1.8255 2.3402 0.8113 C.3 1 noname -0.0079 32 C18 8.3765 1.0347 3.0409 C.3 1 noname -0.0644 33 C19 3.8387 4.4672 1.8954 C.2 1 noname -0.0328 34 C20 5.0382 4.2198 4.0725 C.2 1 noname -0.0447 35 C21 4.4974 5.0460 3.0190 C.2 1 noname 0.0071 36 C22 5.9654 4.7470 5.1837 C.3 1 noname 0.1220 37 C23 5.6867 -2.4598 -0.9505 C.2 1 noname 0.1495 38 C24 7.3668 4.4512 4.4547 C.3 1 noname -0.0243 39 C25 5.5311 6.1286 5.7200 C.2 1 noname -0.1096 40 C26 6.8061 -2.2762 -1.9405 C.3 1 noname 0.0846 41 C27 8.2567 5.6755 4.1367 C.3 1 noname -0.0241 42 C28 5.9644 3.9774 6.5053 C.2 1 noname 0.1475 43 C29 7.7282 2.8834 -1.9772 C.3 1 noname 0.0454 44 C30 6.1463 7.3159 6.2737 C.2 1 noname -0.0247 45 C31 9.0577 5.9602 2.8486 C.3 1 noname -0.0188 46 C32 9.4174 5.5510 5.1584 C.3 1 noname 0.0013 47 C33 9.7595 7.3757 3.0184 C.3 1 noname 0.0776 48 C34 5.3636 7.0197 2.0349 C.3 1 noname 0.0423 49 C35 7.5258 7.8620 6.5393 C.3 1 noname 0.0259 50 C36 10.3114 7.6605 4.4933 C.3 1 noname 0.0272 51 C37 5.1170 8.2340 6.6326 C.2 1 noname -0.0297 52 C38 8.9097 7.1990 6.7708 C.3 1 noname 0.0025 53 C39 3.8942 7.5562 6.3299 C.2 1 noname -0.0875 54 C40 8.7314 8.4569 2.6076 C.3 1 noname -0.0257 55 C41 9.0890 -3.0455 -2.5800 C.3 1 noname -0.0131 56 C42 7.5330 -4.6662 -2.0206 C.3 1 noname -0.0131 57 C43 5.1417 9.6049 7.2099 C.2 1 noname -0.0395 58 C44 2.6691 8.2010 6.6211 C.2 1 noname -0.0438 59 C45 4.7551 3.5708 8.6161 C.3 1 noname 0.0454 60 C46 9.1943 9.9268 2.6904 C.3 1 noname -0.0626 61 C47 3.8956 10.1859 7.4760 C.2 1 noname -0.0540 62 C48 2.6795 9.4970 7.1965 C.2 1 noname -0.0511 63 H1 5.8625 0.1675 3.5908 H 1 noname 0.0487 64 H2 3.1413 0.2229 0.5354 H 1 noname 0.0517 65 H3 2.2668 -0.0696 2.5812 H 1 noname 0.0290 66 H4 2.8877 0.6969 4.0406 H 1 noname 0.0290 67 H5 6.8108 -0.1232 -0.4486 H 1 noname 0.0656 68 H6 3.0062 -2.0443 3.4008 H 1 noname 0.0431 69 H7 3.9629 -1.2221 4.6727 H 1 noname 0.0431 70 H8 7.1379 1.9703 1.5176 H 1 noname 0.0274 71 H9 8.4161 0.9391 0.8862 H 1 noname 0.0274 72 H10 8.3688 -1.4399 1.3395 H 1 noname 0.0580 73 H11 5.4501 -3.4412 3.1478 H 1 noname 0.0475 74 H12 6.0638 -2.3330 4.3838 H 1 noname 0.0475 75 H13 7.8189 -3.1139 2.7669 H 1 noname 0.0586 76 H14 5.3492 2.1756 4.5764 H 1 noname 0.0630 77 H15 3.7041 1.0747 -1.7798 H 1 noname 0.2117 78 H16 1.4559 3.3607 0.7805 H 1 noname 0.0398 79 H17 1.4590 1.7442 -0.0229 H 1 noname 0.0398 80 H18 1.5025 1.8850 1.7473 H 1 noname 0.0398 81 H19 9.0780 1.8500 3.0941 H 1 noname 0.0231 82 H20 7.6829 1.1740 3.8549 H 1 noname 0.0231 83 H21 8.9096 0.0971 3.2117 H 1 noname 0.0231 84 H22 3.3960 5.0593 1.1787 H 1 noname 0.0667 85 H23 7.3430 3.8397 3.5668 H 1 noname 0.0288 86 H24 7.9086 3.6894 5.0059 H 1 noname 0.0288 87 H25 6.3576 -2.2981 -2.9394 H 1 noname 0.0538 88 H26 7.2423 -1.2763 -1.9092 H 1 noname 0.0538 89 H27 7.5988 6.5427 4.2043 H 1 noname 0.0317 90 H28 8.3354 2.5545 -2.8205 H 1 noname 0.0536 91 H29 7.3271 3.8757 -2.1834 H 1 noname 0.0536 92 H30 8.3440 2.9200 -1.0785 H 1 noname 0.0536 93 H31 8.3777 5.9916 1.9974 H 1 noname 0.0299 94 H32 9.7873 5.1610 2.7180 H 1 noname 0.0299 95 H33 9.0994 4.9297 5.9956 H 1 noname 0.0433 96 H34 10.2306 5.0728 4.6124 H 1 noname 0.0433 97 H35 3.5091 5.7455 5.5069 H 1 noname 0.1525 98 H36 5.3721 8.1009 2.1724 H 1 noname 0.0535 99 H37 4.9233 6.7800 1.0670 H 1 noname 0.0535 100 H38 6.3848 6.6404 2.0735 H 1 noname 0.0535 101 H39 7.6574 8.7971 5.9949 H 1 noname 0.0330 102 H40 7.3267 8.2665 7.5317 H 1 noname 0.0330 103 H41 10.1865 8.7170 4.7302 H 1 noname 0.0460 104 H42 11.3644 7.3934 4.4042 H 1 noname 0.0460 105 H43 8.7967 6.3468 7.4409 H 1 noname 0.0434 106 H44 9.4516 8.0060 7.2639 H 1 noname 0.0434 107 H45 7.8185 8.3301 3.1896 H 1 noname 0.0293 108 H46 8.4439 8.2452 1.5777 H 1 noname 0.0293 109 H47 8.3812 -5.3247 -1.8331 H 1 noname 0.0394 110 H48 6.6965 -4.9620 -1.3875 H 1 noname 0.0394 111 H49 7.2401 -4.7404 -3.0679 H 1 noname 0.0394 112 H50 9.8492 -3.7971 -2.3668 H 1 noname 0.0394 113 H51 8.7893 -3.1181 -3.6254 H 1 noname 0.0394 114 H52 9.4954 -2.0527 -2.3866 H 1 noname 0.0394 115 H53 6.0282 10.0864 7.4020 H 1 noname 0.0629 116 H54 10.5615 7.3104 1.2112 H 1 noname 0.2108 117 H55 1.7766 7.7380 6.4288 H 1 noname 0.0642 118 H56 4.1717 4.3616 9.0878 H 1 noname 0.0536 119 H57 4.2886 2.6063 8.8166 H 1 noname 0.0536 120 H58 5.7674 3.5758 9.0202 H 1 noname 0.0536 121 H59 8.3817 10.5818 2.3761 H 1 noname 0.0231 122 H60 9.4743 10.1622 3.7172 H 1 noname 0.0231 123 H61 10.0537 10.0744 2.0364 H 1 noname 0.0231 124 H62 3.8637 11.1219 7.8819 H 1 noname 0.0622 125 H63 1.7953 9.9612 7.4229 H 1 noname 0.0623 @BOND 1 21 1 1 2 1 37 1 3 19 2 1 4 2 77 1 5 3 29 1 6 3 43 1 7 4 29 2 8 5 35 1 9 5 48 1 10 6 37 2 11 7 42 1 12 7 59 1 13 8 42 2 14 47 9 1 15 9 116 1 16 10 16 1 17 10 23 1 18 10 27 1 19 11 18 1 20 11 25 1 21 11 31 1 22 12 39 1 23 12 53 1 24 12 97 1 25 13 40 1 26 13 55 1 27 13 56 1 28 14 46 1 29 14 50 1 30 14 52 1 31 15 16 1 32 15 18 1 33 15 20 1 34 15 22 1 35 16 17 1 36 16 63 1 37 17 21 1 38 17 24 1 39 17 26 1 40 18 19 1 41 18 64 1 42 19 21 1 43 19 29 1 44 20 23 1 45 20 65 1 46 20 66 1 47 21 67 1 48 22 25 1 49 22 30 2 50 23 68 1 51 23 69 1 52 24 32 1 53 24 70 1 54 24 71 1 55 25 33 2 56 26 28 2 57 26 72 1 58 27 28 1 59 27 73 1 60 27 74 1 61 28 75 1 62 30 34 1 63 30 76 1 64 31 78 1 65 31 79 1 66 31 80 1 67 32 81 1 68 32 82 1 69 32 83 1 70 33 35 1 71 33 84 1 72 34 35 2 73 34 36 1 74 36 38 1 75 36 39 1 76 36 42 1 77 37 40 1 78 38 41 1 79 38 85 1 80 38 86 1 81 39 44 2 82 40 87 1 83 40 88 1 84 41 45 1 85 41 46 1 86 41 89 1 87 43 90 1 88 43 91 1 89 43 92 1 90 44 49 1 91 44 51 1 92 45 47 1 93 45 93 1 94 45 94 1 95 46 95 1 96 46 96 1 97 47 50 1 98 47 54 1 99 48 98 1 100 48 99 1 101 48 100 1 102 49 52 1 103 49 101 1 104 49 102 1 105 50 103 1 106 50 104 1 107 51 53 1 108 51 57 2 109 52 105 1 110 52 106 1 111 53 58 2 112 54 60 1 113 54 107 1 114 54 108 1 115 55 112 1 116 55 113 1 117 55 114 1 118 56 109 1 119 56 110 1 120 56 111 1 121 57 61 1 122 57 115 1 123 58 62 1 124 58 117 1 125 59 118 1 126 59 119 1 127 59 120 1 128 60 121 1 129 60 122 1 130 60 123 1 131 61 62 2 132 61 124 1 133 62 125 1 @SUBSTRUCTURE 1 noname 1