@MOLECULE 76972843 114 123 1 SMALL USER_CHARGES @ATOM 1 O1 2.7242 -1.1026 -2.1582 O.3 1 noname -0.2023 2 O2 3.9241 -0.8348 0.1832 O.3 1 noname -0.3756 3 O3 -7.7655 -2.6072 3.5823 O.3 1 noname -0.3642 4 O4 3.1376 -3.3463 1.2721 O.3 1 noname -0.1992 5 O5 1.8097 -2.0308 2.4243 O.2 1 noname -0.2411 6 O6 -0.7478 -1.3550 5.2574 O.3 1 noname -0.2738 7 O7 3.4360 2.2753 1.6086 O.2 1 noname -0.2805 8 O8 4.1428 -0.8394 -3.8647 O.2 1 noname -0.2548 9 O9 -3.8748 0.2440 4.3253 O.3 1 noname -0.2049 10 O10 -3.6141 -1.4656 5.7168 O.2 1 noname -0.2485 11 N1 0.0648 0.2330 -2.3852 N.3 1 noname -0.2947 12 N2 1.7682 0.7499 1.7110 N.3 1 noname -0.1288 13 N3 -5.1967 -3.4432 5.1836 N.3 1 noname -0.2996 14 N4 -2.0114 -3.8365 2.2508 N.3 1 noname -0.0784 15 C1 0.2393 0.2786 0.0054 C.3 1 noname 0.0345 16 C2 -0.1688 -0.6211 -1.2001 C.3 1 noname 0.0331 17 C3 0.5703 -2.0011 -1.3988 C.3 1 noname 0.0349 18 C4 1.7712 0.2835 0.3584 C.3 1 noname 0.0743 19 C5 2.5151 -1.1194 0.2566 C.3 1 noname 0.1951 20 C6 -0.2752 1.6555 -0.4993 C.3 1 noname -0.0273 21 C7 2.0838 -1.7973 -1.0815 C.3 1 noname 0.1178 22 C8 -0.2951 -0.0329 1.3408 C.2 1 noname -0.0329 23 C9 -0.5203 1.5281 -2.0216 C.3 1 noname -0.0001 24 C10 -0.0602 -3.1743 -0.5469 C.3 1 noname -0.0428 25 C11 0.6449 0.3030 2.3096 C.2 1 noname -0.0030 26 C12 0.4438 -2.4767 -2.8137 C.2 1 noname -0.0757 27 C13 -0.4325 -0.3584 -3.6631 C.3 1 noname 0.0168 28 C14 -0.0362 -1.7495 -3.8162 C.2 1 noname -0.0748 29 C15 -1.5118 -0.6338 1.6969 C.2 1 noname -0.0260 30 C16 2.4694 -2.1487 1.3746 C.2 1 noname 0.1579 31 C17 -1.7144 -1.0932 3.0222 C.2 1 noname -0.0135 32 C18 -6.6026 -1.9179 3.1234 C.3 1 noname 0.0928 33 C19 -7.0854 -1.8127 4.5718 C.3 1 noname 0.1076 34 C20 0.4626 -0.0638 3.6411 C.2 1 noname -0.0001 35 C21 -5.4720 -2.9353 2.6719 C.3 1 noname 0.0025 36 C22 -1.5369 -3.4570 -0.9825 C.3 1 noname -0.0644 37 C23 -2.9635 -1.8825 3.3971 C.3 1 noname 0.1221 38 C24 2.7540 1.4756 2.2880 C.2 1 noname 0.1269 39 C25 -4.1850 -1.9846 2.3911 C.3 1 noname -0.0218 40 C26 -0.6683 -0.8418 3.9861 C.2 1 noname 0.0185 41 C27 -6.4326 -2.7348 5.6552 C.3 1 noname 0.0301 42 C28 -5.3339 -4.0356 3.8385 C.3 1 noname 0.0038 43 C29 -8.1222 -0.7280 4.9534 C.3 1 noname -0.0228 44 C30 -2.4068 -3.2894 3.4231 C.2 1 noname -0.1096 45 C31 3.7218 -1.6049 -2.9684 C.2 1 noname 0.1404 46 C32 -4.2871 -4.1234 6.1714 C.3 1 noname 0.0025 47 C33 -3.5150 -1.0668 4.5384 C.2 1 noname 0.1475 48 C34 -2.2675 -4.2864 4.4120 C.2 1 noname -0.0247 49 C35 -2.7448 -4.1957 5.8232 C.3 1 noname 0.0259 50 C36 -7.5621 0.2448 6.0021 C.3 1 noname -0.0625 51 C37 4.3163 -2.9752 -2.8879 C.3 1 noname 0.0220 52 C38 2.8078 -4.5542 1.9944 C.3 1 noname 0.0454 53 C39 -1.6501 -5.3724 3.7621 C.2 1 noname -0.0297 54 C40 -1.5621 -5.0795 2.4031 C.2 1 noname -0.0875 55 C41 0.2430 -2.3489 5.5914 C.3 1 noname 0.0423 56 C42 -1.1409 -6.6143 4.2000 C.2 1 noname -0.0395 57 C43 -1.0547 -5.9802 1.4594 C.2 1 noname -0.0438 58 C44 -3.9508 1.2567 5.3391 C.3 1 noname 0.0454 59 C45 -0.5781 -7.5106 3.2623 C.2 1 noname -0.0540 60 C46 -0.5499 -7.2066 1.8935 C.2 1 noname -0.0511 61 H1 -1.2487 -0.7568 -1.1444 H 1 noname 0.0487 62 H2 2.2902 0.9770 -0.3108 H 1 noname 0.0523 63 H3 -1.2242 1.9189 -0.0259 H 1 noname 0.0290 64 H4 0.4392 2.4508 -0.2906 H 1 noname 0.0290 65 H5 2.4549 -2.8001 -1.0390 H 1 noname 0.0656 66 H6 -1.5991 1.5376 -2.2236 H 1 noname 0.0431 67 H7 -0.0340 2.3118 -2.6003 H 1 noname 0.0431 68 H8 -0.0085 -2.9507 0.5193 H 1 noname 0.0274 69 H9 0.5238 -4.0991 -0.6896 H 1 noname 0.0274 70 H10 0.6754 -3.4346 -3.0135 H 1 noname 0.0580 71 H11 -1.5266 -0.2954 -3.7298 H 1 noname 0.0475 72 H12 0.0059 0.2134 -4.4796 H 1 noname 0.0475 73 H13 -0.1818 -2.1924 -4.6985 H 1 noname 0.0586 74 H14 -2.2136 -0.7648 0.9763 H 1 noname 0.0630 75 H15 4.1426 -0.4088 1.0329 H 1 noname 0.2117 76 H16 -6.8837 -1.1301 2.4198 H 1 noname 0.0637 77 H17 1.2201 0.0567 4.3136 H 1 noname 0.0667 78 H18 -5.7769 -3.5043 1.6545 H 1 noname 0.0344 79 H19 -2.0142 -4.2366 -0.4421 H 1 noname 0.0231 80 H20 -2.1766 -2.6148 -0.7924 H 1 noname 0.0231 81 H21 -1.6013 -3.7391 -2.0355 H 1 noname 0.0231 82 H22 2.9133 1.4319 3.2908 H 1 noname 0.1237 83 H23 -4.4903 -0.9717 2.1211 H 1 noname 0.0289 84 H24 -3.8198 -2.3622 1.4444 H 1 noname 0.0289 85 H25 -7.1807 -3.4561 5.9830 H 1 noname 0.0461 86 H26 -6.1526 -2.1344 6.5236 H 1 noname 0.0461 87 H27 -6.2035 -4.6854 3.8430 H 1 noname 0.0434 88 H28 -4.5549 -4.7305 3.5942 H 1 noname 0.0434 89 H29 -9.0081 -1.2235 5.3581 H 1 noname 0.0294 90 H30 -8.4342 -0.1451 4.0762 H 1 noname 0.0294 91 H31 -4.6855 -5.1176 6.3874 H 1 noname 0.0434 92 H32 -4.3450 -3.5511 7.1117 H 1 noname 0.0434 93 H33 -2.3177 -5.0050 6.4035 H 1 noname 0.0330 94 H34 -2.2688 -3.3164 6.2248 H 1 noname 0.0330 95 H35 -8.3132 0.9804 6.2718 H 1 noname 0.0231 96 H36 -7.2817 -0.2845 6.9090 H 1 noname 0.0231 97 H37 -6.6931 0.7506 5.5911 H 1 noname 0.0231 98 H38 -2.0661 -3.3903 1.3977 H 1 noname 0.1525 99 H39 4.0221 -3.5031 -3.7906 H 1 noname 0.0336 100 H40 3.9988 -3.5427 -2.0144 H 1 noname 0.0336 101 H41 5.4018 -2.8966 -2.9491 H 1 noname 0.0336 102 H42 2.5714 -5.3482 1.2860 H 1 noname 0.0536 103 H43 1.9454 -4.3704 2.6352 H 1 noname 0.0536 104 H44 3.6579 -4.8550 2.6068 H 1 noname 0.0536 105 H45 0.0884 -2.6859 6.6164 H 1 noname 0.0535 106 H46 0.1506 -3.1966 4.9124 H 1 noname 0.0535 107 H47 1.2386 -1.9152 5.4978 H 1 noname 0.0535 108 H48 -1.1496 -6.8585 5.1842 H 1 noname 0.0629 109 H49 -0.9993 -5.8060 0.4664 H 1 noname 0.0642 110 H50 -4.2606 2.1995 4.8882 H 1 noname 0.0536 111 H51 -4.6772 0.9597 6.0956 H 1 noname 0.0536 112 H52 -2.9724 1.3802 5.8034 H 1 noname 0.0536 113 H53 -0.1759 -8.3920 3.5610 H 1 noname 0.0622 114 H54 -0.1615 -7.8458 1.1987 H 1 noname 0.0623 @BOND 1 21 1 1 2 1 45 1 3 19 2 1 4 2 75 1 5 3 32 1 6 3 33 1 7 4 30 1 8 4 52 1 9 5 30 2 10 6 40 1 11 6 55 1 12 7 38 2 13 8 45 2 14 9 47 1 15 9 58 1 16 10 47 2 17 11 16 1 18 11 23 1 19 11 27 1 20 12 18 1 21 12 25 1 22 12 38 1 23 13 41 1 24 13 42 1 25 13 46 1 26 14 44 1 27 14 54 1 28 14 98 1 29 15 16 1 30 15 18 1 31 15 20 1 32 15 22 1 33 16 17 1 34 16 61 1 35 17 21 1 36 17 24 1 37 17 26 1 38 18 19 1 39 18 62 1 40 19 21 1 41 19 30 1 42 20 23 1 43 20 63 1 44 20 64 1 45 21 65 1 46 22 25 1 47 22 29 2 48 23 66 1 49 23 67 1 50 24 36 1 51 24 68 1 52 24 69 1 53 25 34 2 54 26 28 2 55 26 70 1 56 27 28 1 57 27 71 1 58 27 72 1 59 28 73 1 60 29 31 1 61 29 74 1 62 31 37 1 63 31 40 2 64 32 33 1 65 32 35 1 66 32 76 1 67 33 41 1 68 33 43 1 69 34 40 1 70 34 77 1 71 35 39 1 72 35 42 1 73 35 78 1 74 36 79 1 75 36 80 1 76 36 81 1 77 37 39 1 78 37 44 1 79 37 47 1 80 38 82 1 81 39 83 1 82 39 84 1 83 41 85 1 84 41 86 1 85 42 87 1 86 42 88 1 87 43 50 1 88 43 89 1 89 43 90 1 90 44 48 2 91 45 51 1 92 46 49 1 93 46 91 1 94 46 92 1 95 48 49 1 96 48 53 1 97 49 93 1 98 49 94 1 99 50 95 1 100 50 96 1 101 50 97 1 102 51 99 1 103 51 100 1 104 51 101 1 105 52 102 1 106 52 103 1 107 52 104 1 108 53 54 1 109 53 56 2 110 54 57 2 111 55 105 1 112 55 106 1 113 55 107 1 114 56 59 1 115 56 108 1 116 57 60 1 117 57 109 1 118 58 110 1 119 58 111 1 120 58 112 1 121 59 60 2 122 59 113 1 123 60 114 1 @SUBSTRUCTURE 1 noname 1