@MOLECULE 119026217 126 125 1 SMALL USER_CHARGES @ATOM 1 O1 -2.2532 2.0053 -7.6622 O.3 1 noname -0.2054 2 O2 3.9631 -2.8169 -0.3644 O.3 1 noname -0.2054 3 O3 -3.5592 3.0161 -9.1935 O.2 1 noname -0.2541 4 O4 5.2692 -3.8277 1.1669 O.2 1 noname -0.2541 5 O5 -0.5251 0.0472 -5.1160 O.3 1 noname -0.3765 6 O6 2.2351 -0.8589 -2.9107 O.3 1 noname -0.3765 7 C1 -11.1867 -9.2869 -9.2986 C.3 1 noname -0.0533 8 C2 16.2995 3.0304 -5.2245 C.3 1 noname -0.0533 9 C3 15.9792 2.3853 -3.8746 C.3 1 noname -0.0530 10 C4 -11.3841 -7.8134 -9.6601 C.3 1 noname -0.0530 11 C5 -7.3762 -2.3484 -10.2096 C.3 1 noname -0.0530 12 C6 10.9478 -1.4420 -1.3710 C.3 1 noname -0.0530 13 C7 -6.2483 -1.3453 -10.4596 C.3 1 noname -0.0533 14 C8 9.8199 -2.4451 -1.1211 C.3 1 noname -0.0533 15 C9 16.3295 4.5521 -5.0681 C.3 1 noname -0.0533 16 C10 -11.9671 -9.6079 -8.0224 C.3 1 noname -0.0533 17 C11 15.9492 0.8636 -4.0310 C.3 1 noname -0.0498 18 C12 -10.6037 -7.4924 -10.9364 C.3 1 noname -0.0498 19 C13 -7.6933 -3.0932 -11.5080 C.3 1 noname -0.0498 20 C14 12.1957 -2.1866 -1.8497 C.3 1 noname -0.0498 21 C15 -5.9311 -0.6005 -9.1612 C.3 1 noname -0.0528 22 C16 8.5719 -1.7005 -0.6424 C.3 1 noname -0.0528 23 C17 -11.7697 -11.0814 -7.6609 C.3 1 noname -0.0535 24 C18 16.6499 5.1973 -6.4179 C.3 1 noname -0.0535 25 C19 15.6289 0.2184 -2.6811 C.3 1 noname -0.0350 26 C20 -10.8010 -6.0189 -11.2979 C.3 1 noname -0.0350 27 C21 -8.8212 -4.0963 -11.2581 C.3 1 noname -0.0350 28 C22 13.3236 -1.1834 -2.0997 C.3 1 noname -0.0350 29 C23 -4.8032 0.4026 -9.4112 C.3 1 noname -0.0439 30 C24 7.4440 -2.7036 -0.3925 C.3 1 noname -0.0439 31 C25 -12.5501 -11.4024 -6.3846 C.3 1 noname -0.0561 32 C26 16.6798 6.7190 -6.2616 C.3 1 noname -0.0561 33 C27 -10.0717 -5.7188 -12.4907 C.2 1 noname -0.0885 34 C28 15.6009 -1.2038 -2.8273 C.2 1 noname -0.0885 35 C29 -9.1176 -4.7924 -12.4715 C.2 1 noname -0.0885 36 C30 14.4900 -1.8794 -2.5471 C.2 1 noname -0.0885 37 C31 -4.4861 1.1474 -8.1128 C.3 1 noname 0.0337 38 C32 6.1961 -1.9590 0.0862 C.3 1 noname 0.0337 39 C33 -12.3527 -12.8759 -6.0232 C.3 1 noname -0.0654 40 C34 17.0002 7.3641 -7.6114 C.3 1 noname -0.0654 41 C35 -3.4098 2.1046 -8.3513 C.2 1 noname 0.1405 42 C36 5.1197 -2.9162 0.3246 C.2 1 noname 0.1405 43 C37 -2.0834 0.9698 -6.7055 C.3 1 noname 0.0798 44 C38 3.7933 -1.7815 -1.3212 C.3 1 noname 0.0798 45 C39 -0.6949 1.0827 -6.0728 C.3 1 noname 0.0709 46 C40 2.4049 -1.8944 -1.9539 C.3 1 noname 0.0709 47 C41 0.7635 0.1520 -4.5288 C.3 1 noname 0.0702 48 C42 0.9464 -0.9637 -3.4979 C.3 1 noname 0.0702 49 H1 15.5340 2.7547 -5.9497 H 1 noname 0.0266 50 H2 17.2719 2.6817 -5.5722 H 1 noname 0.0266 51 H3 -11.5499 -9.9128 -10.1138 H 1 noname 0.0266 52 H4 -10.1268 -9.4821 -9.1352 H 1 noname 0.0266 53 H5 15.0068 2.7340 -3.5269 H 1 noname 0.0267 54 H6 -12.4439 -7.6182 -9.8235 H 1 noname 0.0267 55 H7 -11.0208 -7.1875 -8.8450 H 1 noname 0.0267 56 H8 16.7448 2.6610 -3.1493 H 1 noname 0.0267 57 H9 10.6363 -0.7275 -2.1330 H 1 noname 0.0267 58 H10 11.1737 -0.9114 -0.4461 H 1 noname 0.0267 59 H11 -8.2652 -1.8180 -9.8686 H 1 noname 0.0267 60 H12 -7.0647 -3.0629 -9.4477 H 1 noname 0.0267 61 H13 -6.5597 -0.6308 -11.2215 H 1 noname 0.0266 62 H14 -5.3592 -1.8758 -10.8006 H 1 noname 0.0266 63 H15 9.5939 -2.9757 -2.0461 H 1 noname 0.0266 64 H16 10.1313 -3.1596 -0.3592 H 1 noname 0.0266 65 H17 -13.0269 -9.4127 -8.1858 H 1 noname 0.0266 66 H18 -11.6038 -8.9820 -7.2073 H 1 noname 0.0266 67 H19 15.3571 4.9009 -4.7203 H 1 noname 0.0266 68 H20 17.0951 4.8278 -4.3428 H 1 noname 0.0266 69 H21 -10.9669 -8.1183 -11.7515 H 1 noname 0.0270 70 H22 -9.5438 -7.6876 -10.7730 H 1 noname 0.0270 71 H23 15.1837 0.5879 -4.7562 H 1 noname 0.0270 72 H24 16.9216 0.5148 -4.3787 H 1 noname 0.0270 73 H25 -8.0047 -2.3787 -12.2699 H 1 noname 0.0270 74 H26 -6.8042 -3.6236 -11.8490 H 1 noname 0.0270 75 H27 11.9698 -2.7171 -2.7747 H 1 noname 0.0270 76 H28 12.5071 -2.9011 -1.0878 H 1 noname 0.0270 77 H29 8.2605 -0.9860 -1.4044 H 1 noname 0.0267 78 H30 8.7978 -1.1699 0.2825 H 1 noname 0.0267 79 H31 -6.8202 -0.0701 -8.8202 H 1 noname 0.0267 80 H32 -5.6197 -1.3150 -8.3993 H 1 noname 0.0267 81 H33 -12.1330 -11.7073 -8.4760 H 1 noname 0.0266 82 H34 -10.7098 -11.2766 -7.4975 H 1 noname 0.0266 83 H35 15.8843 4.9216 -7.1432 H 1 noname 0.0266 84 H36 17.6222 4.8485 -6.7657 H 1 noname 0.0266 85 H37 -11.8609 -5.8237 -11.4613 H 1 noname 0.0309 86 H38 -10.4378 -5.3930 -10.4828 H 1 noname 0.0309 87 H39 14.6565 0.5672 -2.3334 H 1 noname 0.0309 88 H40 16.3945 0.4941 -1.9559 H 1 noname 0.0309 89 H41 13.0122 -0.4689 -2.8616 H 1 noname 0.0309 90 H42 -9.7103 -3.5658 -10.9170 H 1 noname 0.0309 91 H43 -8.5098 -4.8108 -10.4961 H 1 noname 0.0309 92 H44 13.5495 -0.6529 -1.1747 H 1 noname 0.0309 93 H45 -5.1146 1.1171 -10.1731 H 1 noname 0.0272 94 H46 -3.9142 -0.1279 -9.7522 H 1 noname 0.0272 95 H47 7.2181 -3.2342 -1.3175 H 1 noname 0.0272 96 H48 7.7554 -3.4181 0.3694 H 1 noname 0.0272 97 H49 15.7075 7.0677 -5.9138 H 1 noname 0.0264 98 H50 17.4454 6.9947 -5.5363 H 1 noname 0.0264 99 H51 -13.6100 -11.2072 -6.5481 H 1 noname 0.0264 100 H52 -12.1868 -10.7765 -5.5695 H 1 noname 0.0264 101 H53 -10.2768 -6.2008 -13.3308 H 1 noname 0.0572 102 H54 16.4084 -1.6856 -3.1370 H 1 noname 0.0572 103 H55 -8.6126 -4.5847 -13.2973 H 1 noname 0.0572 104 H56 14.4706 -2.8640 -2.6482 H 1 noname 0.0572 105 H57 5.8846 -1.2445 -0.6758 H 1 noname 0.0372 106 H58 6.4220 -1.4284 1.0111 H 1 noname 0.0372 107 H59 -5.3752 1.6778 -7.7718 H 1 noname 0.0372 108 H60 -4.1747 0.4329 -7.3509 H 1 noname 0.0372 109 H61 -12.9087 -13.1046 -5.1139 H 1 noname 0.0230 110 H62 -12.7160 -13.5018 -6.8383 H 1 noname 0.0230 111 H63 -11.2929 -13.0711 -5.8597 H 1 noname 0.0230 112 H64 17.0215 8.4482 -7.5000 H 1 noname 0.0230 113 H65 16.2346 7.0884 -8.3367 H 1 noname 0.0230 114 H66 17.9726 7.0154 -7.9592 H 1 noname 0.0230 115 H67 -2.8444 1.0627 -5.9306 H 1 noname 0.0597 116 H68 -2.1812 0.0017 -7.1966 H 1 noname 0.0597 117 H69 3.8912 -0.8133 -0.8301 H 1 noname 0.0597 118 H70 4.5543 -1.8744 -2.0960 H 1 noname 0.0597 119 H71 -0.5971 2.0508 -5.5816 H 1 noname 0.0590 120 H72 1.6439 -1.8015 -1.1791 H 1 noname 0.0590 121 H73 2.3070 -2.8625 -2.4451 H 1 noname 0.0590 122 H74 0.0661 0.9898 -6.8476 H 1 noname 0.0590 123 H75 0.1854 -0.8708 -2.7231 H 1 noname 0.0590 124 H76 0.8486 -1.9318 -3.9890 H 1 noname 0.0590 125 H77 0.8614 1.1201 -4.0376 H 1 noname 0.0590 126 H78 1.5245 0.0591 -5.3036 H 1 noname 0.0590 @BOND 1 1 41 1 2 1 43 1 3 2 42 1 4 2 44 1 5 3 41 2 6 4 42 2 7 5 45 1 8 5 47 1 9 6 46 1 10 6 48 1 11 7 10 1 12 7 16 1 13 7 51 1 14 7 52 1 15 8 9 1 16 8 15 1 17 8 49 1 18 8 50 1 19 9 17 1 20 9 53 1 21 9 56 1 22 10 18 1 23 10 54 1 24 10 55 1 25 11 13 1 26 11 19 1 27 11 59 1 28 11 60 1 29 12 14 1 30 12 20 1 31 12 57 1 32 12 58 1 33 13 21 1 34 13 61 1 35 13 62 1 36 14 22 1 37 14 63 1 38 14 64 1 39 15 24 1 40 15 67 1 41 15 68 1 42 16 23 1 43 16 65 1 44 16 66 1 45 17 25 1 46 17 71 1 47 17 72 1 48 18 26 1 49 18 69 1 50 18 70 1 51 19 27 1 52 19 73 1 53 19 74 1 54 20 28 1 55 20 75 1 56 20 76 1 57 21 29 1 58 21 79 1 59 21 80 1 60 22 30 1 61 22 77 1 62 22 78 1 63 23 31 1 64 23 81 1 65 23 82 1 66 24 32 1 67 24 83 1 68 24 84 1 69 25 34 1 70 25 87 1 71 25 88 1 72 26 33 1 73 26 85 1 74 26 86 1 75 27 35 1 76 27 90 1 77 27 91 1 78 28 36 1 79 28 89 1 80 28 92 1 81 29 37 1 82 29 93 1 83 29 94 1 84 30 38 1 85 30 95 1 86 30 96 1 87 31 39 1 88 31 99 1 89 31 100 1 90 32 40 1 91 32 97 1 92 32 98 1 93 33 35 2 94 33 101 1 95 34 36 2 96 34 102 1 97 35 103 1 98 36 104 1 99 37 41 1 100 37 107 1 101 37 108 1 102 38 42 1 103 38 105 1 104 38 106 1 105 39 109 1 106 39 110 1 107 39 111 1 108 40 112 1 109 40 113 1 110 40 114 1 111 43 45 1 112 43 115 1 113 43 116 1 114 44 46 1 115 44 117 1 116 44 118 1 117 45 119 1 118 45 122 1 119 46 120 1 120 46 121 1 121 47 48 1 122 47 125 1 123 47 126 1 124 48 123 1 125 48 124 1 @SUBSTRUCTURE 1 noname 1