@MOLECULE 101570752 127 135 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2620 -1.2915 3.8830 O.3 1 noname -0.3708 2 O2 1.4109 -1.7937 0.7541 O.3 1 noname -0.3888 3 O3 -0.1171 -0.3807 6.6702 O.3 1 noname -0.2042 4 O4 0.9082 4.0605 -5.3514 O.3 1 noname -0.3465 5 O5 -1.8818 0.8787 7.3091 O.2 1 noname -0.2531 6 O6 1.2894 5.3472 -7.2836 O.3 1 noname -0.3440 7 O7 3.2426 2.6728 -6.5694 O.3 1 noname -0.3849 8 O8 4.0951 5.9596 -7.8874 O.3 1 noname -0.3756 9 O9 2.6776 2.5412 -9.0323 O.3 1 noname -0.3410 10 O10 4.9078 1.6263 -8.6280 O.3 1 noname -0.3413 11 O11 2.9158 1.6118 -11.7895 O.3 1 noname -0.3849 12 O12 5.5447 1.5617 -12.8490 O.3 1 noname -0.3873 13 O13 7.3336 0.1143 -10.6808 O.3 1 noname -0.3874 14 O14 8.0842 3.5387 -9.0474 O.3 1 noname -0.3470 15 O15 9.6218 4.7432 -10.1589 O.3 1 noname -0.3413 16 O16 6.1689 4.8971 -11.4275 O.3 1 noname -0.3849 17 O17 7.0924 7.5416 -11.8617 O.3 1 noname -0.3873 18 O18 10.1133 7.6326 -11.5399 O.3 1 noname -0.3874 19 O19 10.1295 5.2741 -7.3478 O.3 1 noname -0.3934 20 C1 0.0482 0.0358 1.9096 C.3 1 noname 0.0285 21 C2 1.3639 -0.3886 1.0992 C.3 1 noname 0.0761 22 C3 1.6027 0.3419 -0.2748 C.3 1 noname -0.0084 23 C4 0.5829 0.8033 3.1742 C.3 1 noname 0.0014 24 C5 0.3910 1.1060 -0.9700 C.3 1 noname -0.0301 25 C6 0.5322 1.1231 -2.5407 C.3 1 noname -0.0263 26 C7 -0.9861 0.9374 1.1253 C.3 1 noname -0.0419 27 C8 2.5053 -0.2922 2.1673 C.3 1 noname -0.0228 28 C9 -0.0284 0.0290 4.3820 C.3 1 noname 0.1050 29 C10 2.1282 0.8838 3.0555 C.3 1 noname -0.0441 30 C11 -0.9813 0.6459 -0.3826 C.3 1 noname -0.0488 31 C12 -0.6996 -1.2028 2.5318 C.3 1 noname 0.0563 32 C13 2.0572 1.5920 -2.8225 C.3 1 noname -0.0332 33 C14 2.8776 1.2356 -0.3330 C.3 1 noname -0.0471 34 C15 3.0359 1.9771 -1.6442 C.3 1 noname -0.0494 35 C16 -0.5235 2.0563 -3.2812 C.3 1 noname -0.0448 36 C17 2.2241 2.7740 -3.8045 C.3 1 noname -0.0232 37 C18 -1.3322 0.6613 4.9800 C.3 1 noname 0.0654 38 C19 0.8376 -0.1226 5.6550 C.3 1 noname 0.0863 39 C20 0.1903 -0.2935 -3.1694 C.3 1 noname -0.0591 40 C21 -0.2034 3.5530 -3.2266 C.3 1 noname -0.0260 41 C22 1.1394 3.8902 -3.9328 C.3 1 noname 0.0612 42 C23 -1.1988 0.3609 6.4061 C.2 1 noname 0.1422 43 C24 1.9020 4.8332 -6.0798 C.3 1 noname 0.1865 44 C25 3.2779 4.1085 -6.3531 C.3 1 noname 0.1336 45 C26 3.7949 4.5359 -7.7447 C.3 1 noname 0.1168 46 C27 1.3464 4.4899 -8.4544 C.3 1 noname 0.0870 47 C28 2.8019 4.0075 -8.8493 C.3 1 noname 0.1157 48 C29 0.6477 5.2844 -9.5714 C.3 1 noname -0.0359 49 C30 3.7041 1.5559 -9.5139 C.3 1 noname 0.1869 50 C31 5.1981 6.5075 -7.1037 C.3 1 noname 0.0362 51 C32 4.0479 1.9441 -11.0114 C.3 1 noname 0.1334 52 C33 5.2538 1.1355 -11.5208 C.3 1 noname 0.1134 53 C34 6.2794 1.6885 -9.1316 C.3 1 noname 0.1128 54 C35 6.5081 1.2771 -10.6235 C.3 1 noname 0.1112 55 C36 6.7553 3.1073 -8.7949 C.3 1 noname 0.0790 56 C37 8.2636 4.3062 -10.2555 C.3 1 noname 0.1865 57 C38 7.2286 5.4312 -10.6361 C.3 1 noname 0.1333 58 C39 7.9806 6.5128 -11.4434 C.3 1 noname 0.1134 59 C40 9.8460 6.0701 -9.6628 C.3 1 noname 0.1124 60 C41 9.1580 7.1115 -10.6201 C.3 1 noname 0.1112 61 C42 9.4722 6.2355 -8.1650 C.3 1 noname 0.0722 62 H1 1.8793 -0.4402 -0.9875 H 1 noname 0.0335 63 H2 0.2481 1.8400 3.2366 H 1 noname 0.0341 64 H3 0.4630 2.1579 -0.6717 H 1 noname 0.0312 65 H4 -2.0120 0.8127 1.4724 H 1 noname 0.0274 66 H5 -0.8004 2.0094 1.2679 H 1 noname 0.0274 67 H6 2.5414 -1.1880 2.7897 H 1 noname 0.0296 68 H7 3.5096 -0.1766 1.7599 H 1 noname 0.0296 69 H8 2.4142 1.8241 2.5829 H 1 noname 0.0272 70 H9 2.6654 0.8400 4.0021 H 1 noname 0.0272 71 H10 -1.8065 1.2318 -0.7860 H 1 noname 0.0270 72 H11 -1.1727 -0.4116 -0.5861 H 1 noname 0.0270 73 H12 -1.7933 -1.1147 2.5347 H 1 noname 0.0573 74 H13 -0.4959 -2.1553 2.0325 H 1 noname 0.0573 75 H14 2.5248 0.6970 -3.2504 H 1 noname 0.0309 76 H15 2.8303 1.9897 0.4504 H 1 noname 0.0270 77 H16 3.7881 0.6511 -0.2211 H 1 noname 0.0270 78 H17 2.9413 3.0308 -1.3807 H 1 noname 0.0270 79 H18 4.0687 1.8210 -2.0237 H 1 noname 0.0270 80 H19 -1.5241 1.9215 -2.8625 H 1 noname 0.0273 81 H20 -0.6614 1.8150 -4.3450 H 1 noname 0.0273 82 H21 2.1098 2.2286 -4.7032 H 1 noname 0.0296 83 H22 3.2020 3.3262 -3.7028 H 1 noname 0.0296 84 H23 -2.2603 0.2218 4.5848 H 1 noname 0.0403 85 H24 -1.3479 1.7519 4.8418 H 1 noname 0.0403 86 H25 0.5967 -1.9481 0.2323 H 1 noname 0.2108 87 H26 1.3179 0.8276 5.9146 H 1 noname 0.0603 88 H27 1.5917 -0.9125 5.5730 H 1 noname 0.0603 89 H28 0.3163 -0.2963 -4.2545 H 1 noname 0.0236 90 H29 -0.8573 -0.5707 -2.9811 H 1 noname 0.0236 91 H30 0.8071 -1.1150 -2.7978 H 1 noname 0.0236 92 H31 -1.0127 4.0927 -3.7327 H 1 noname 0.0293 93 H32 -0.1688 3.8782 -2.1852 H 1 noname 0.0293 94 H33 1.4596 4.8435 -3.4739 H 1 noname 0.0604 95 H34 2.1070 5.7382 -5.5010 H 1 noname 0.0951 96 H35 3.9884 4.3420 -5.5524 H 1 noname 0.0682 97 H36 4.6969 3.9977 -7.8895 H 1 noname 0.0661 98 H37 0.6893 3.6327 -8.2394 H 1 noname 0.0629 99 H38 3.1405 4.4179 -9.8000 H 1 noname 0.0660 100 H39 3.3925 2.1327 -5.7788 H 1 noname 0.2108 101 H40 0.6516 4.6988 -10.4908 H 1 noname 0.0258 102 H41 -0.3810 5.4946 -9.2789 H 1 noname 0.0258 103 H42 1.1776 6.2226 -9.7360 H 1 noname 0.0258 104 H43 3.2474 0.4576 -9.4310 H 1 noname 0.0951 105 H44 5.2999 7.5721 -7.3145 H 1 noname 0.0529 106 H45 4.9955 6.3650 -6.0422 H 1 noname 0.0529 107 H46 6.1224 5.9945 -7.3692 H 1 noname 0.0529 108 H47 4.2425 3.0124 -11.1468 H 1 noname 0.0682 109 H48 4.9837 0.0787 -11.5743 H 1 noname 0.0658 110 H49 6.8868 1.0577 -8.4824 H 1 noname 0.0657 111 H50 7.1044 2.0124 -11.1285 H 1 noname 0.0657 112 H51 2.1393 2.1164 -11.4688 H 1 noname 0.2108 113 H52 6.0535 3.8330 -9.2058 H 1 noname 0.0596 114 H53 6.6243 3.1623 -7.7142 H 1 noname 0.0596 115 H54 6.3115 1.0578 -13.1931 H 1 noname 0.2106 116 H55 6.8228 -0.6643 -10.3755 H 1 noname 0.2106 117 H56 8.3364 3.6426 -11.1064 H 1 noname 0.0951 118 H57 6.7570 5.8736 -9.7536 H 1 noname 0.0682 119 H58 8.3701 6.0230 -12.3409 H 1 noname 0.0658 120 H59 10.9306 6.1960 -9.7186 H 1 noname 0.0657 121 H60 8.7893 7.9748 -10.0590 H 1 noname 0.0657 122 H61 8.3932 6.1361 -8.0467 H 1 noname 0.0591 123 H62 9.7338 7.2451 -7.8482 H 1 noname 0.0591 124 H63 5.5374 5.6118 -11.6530 H 1 noname 0.2108 125 H64 7.5896 8.2154 -12.3708 H 1 noname 0.2106 126 H65 9.6935 8.3284 -12.0876 H 1 noname 0.2106 127 H66 9.8704 5.4087 -6.4123 H 1 noname 0.2101 @BOND 1 28 1 1 2 1 31 1 3 21 2 1 4 2 86 1 5 3 38 1 6 3 42 1 7 41 4 1 8 43 4 1 9 5 42 2 10 6 43 1 11 6 46 1 12 44 7 1 13 7 100 1 14 45 8 1 15 8 50 1 16 47 9 1 17 49 9 1 18 10 49 1 19 10 53 1 20 51 11 1 21 11 112 1 22 52 12 1 23 12 115 1 24 54 13 1 25 13 116 1 26 14 55 1 27 56 14 1 28 15 56 1 29 15 59 1 30 57 16 1 31 16 124 1 32 58 17 1 33 17 125 1 34 60 18 1 35 18 126 1 36 19 61 1 37 19 127 1 38 20 21 1 39 20 23 1 40 20 26 1 41 20 31 1 42 21 22 1 43 21 27 1 44 22 24 1 45 22 33 1 46 22 62 1 47 23 28 1 48 23 29 1 49 23 63 1 50 24 25 1 51 24 30 1 52 24 64 1 53 25 32 1 54 25 35 1 55 25 39 1 56 26 30 1 57 26 65 1 58 26 66 1 59 27 29 1 60 27 67 1 61 27 68 1 62 28 37 1 63 28 38 1 64 29 69 1 65 29 70 1 66 30 71 1 67 30 72 1 68 31 73 1 69 31 74 1 70 32 34 1 71 32 36 1 72 32 75 1 73 33 34 1 74 33 76 1 75 33 77 1 76 34 78 1 77 34 79 1 78 35 40 1 79 35 80 1 80 35 81 1 81 36 41 1 82 36 82 1 83 36 83 1 84 37 42 1 85 37 84 1 86 37 85 1 87 38 87 1 88 38 88 1 89 39 89 1 90 39 90 1 91 39 91 1 92 40 41 1 93 40 92 1 94 40 93 1 95 41 94 1 96 43 44 1 97 43 95 1 98 44 45 1 99 44 96 1 100 45 47 1 101 45 97 1 102 46 47 1 103 46 48 1 104 46 98 1 105 47 99 1 106 48 101 1 107 48 102 1 108 48 103 1 109 49 51 1 110 49 104 1 111 50 105 1 112 50 106 1 113 50 107 1 114 51 52 1 115 51 108 1 116 52 54 1 117 52 109 1 118 53 54 1 119 53 55 1 120 53 110 1 121 54 111 1 122 55 113 1 123 55 114 1 124 56 57 1 125 56 117 1 126 57 58 1 127 57 118 1 128 58 60 1 129 58 119 1 130 59 60 1 131 59 61 1 132 59 120 1 133 60 121 1 134 61 122 1 135 61 123 1 @SUBSTRUCTURE 1 noname 1