@MOLECULE 76967404 131 130 1 SMALL USER_CHARGES @ATOM 1 P1 0.5174 2.2814 2.9373 P 1 noname 0.0199 2 O1 0.4782 1.6660 7.3860 O.3 1 noname -0.2012 3 O2 -1.7388 0.1696 8.3323 O.3 1 noname -0.2051 4 O3 0.2501 2.3998 4.5001 O.3 1 noname -0.1516 5 O4 2.3009 2.6682 8.0959 O.2 1 noname -0.2537 6 O5 1.3531 3.5628 2.4958 O.3 1 noname -0.1520 7 O6 -2.5702 -0.4663 10.3063 O.2 1 noname -0.2540 8 O7 1.3405 0.9798 2.5629 O.3 1 noname -0.1636 9 O8 -0.7419 2.3041 2.1825 O.2 1 noname -0.1952 10 O9 3.4274 7.3148 3.3701 O.3 1 noname -0.2134 11 O10 1.6730 6.1276 3.9850 O.2 1 noname -0.2488 12 N1 4.7784 4.7401 3.6736 N.3 1 noname -0.3175 13 C1 -0.4922 4.6126 6.5892 C.3 1 noname -0.0436 14 C2 -0.5088 6.1314 6.4824 C.3 1 noname -0.0493 15 C3 0.8426 4.2244 7.2396 C.3 1 noname 0.0337 16 C4 -0.6179 1.3415 6.5307 C.3 1 noname 0.1155 17 C5 -1.7795 6.6093 5.7736 C.3 1 noname -0.0350 18 C6 1.1902 2.8207 7.5473 C.2 1 noname 0.1422 19 C7 -1.2263 0.0210 7.0019 C.3 1 noname 0.0856 20 C8 -0.1794 1.1690 5.0703 C.3 1 noname 0.0916 21 C9 -1.8850 8.0553 5.6270 C.2 1 noname -0.0870 22 C10 -3.0866 -1.9342 8.5593 C.3 1 noname 0.0340 23 C11 -4.5839 -1.6874 8.4798 C.3 1 noname -0.0405 24 C12 -2.9075 8.7115 5.0443 C.2 1 noname -0.0859 25 C13 -2.4339 -0.7291 9.0900 C.2 1 noname 0.1407 26 C14 -5.2316 -2.8906 7.8072 C.3 1 noname -0.0345 27 C15 -4.1152 8.1527 4.4582 C.3 1 noname -0.0169 28 C16 -6.6847 -2.9239 7.8740 C.2 1 noname -0.0869 29 C17 -5.3205 8.4020 5.2436 C.2 1 noname -0.0844 30 C18 2.6568 3.5958 3.1554 C.3 1 noname 0.0872 31 C19 3.5017 4.9016 2.9787 C.3 1 noname 0.1159 32 C20 -7.4635 -3.8560 7.2945 C.2 1 noname -0.0859 33 C21 -6.5621 7.9253 5.0103 C.2 1 noname -0.0844 34 C22 -7.0290 -4.9771 6.4759 C.3 1 noname -0.0169 35 C23 -6.9620 7.1047 3.8864 C.3 1 noname -0.0169 36 C24 2.8175 6.1178 3.4727 C.2 1 noname 0.1449 37 C25 -7.1430 -6.2842 7.1085 C.2 1 noname -0.0844 38 C26 -7.2342 5.7286 4.1907 C.2 1 noname -0.0844 39 C27 -6.6525 -7.4490 6.6434 C.2 1 noname -0.0844 40 C28 -6.5323 4.6547 3.7897 C.2 1 noname -0.0844 41 C29 -5.8426 -7.6404 5.4551 C.3 1 noname -0.0169 42 C30 -5.2221 4.6583 3.1479 C.3 1 noname -0.0169 43 C31 -4.4931 -8.0640 5.8029 C.2 1 noname -0.0844 44 C32 -4.8964 3.4788 2.4014 C.2 1 noname -0.0844 45 C33 -3.3604 -7.3407 5.7540 C.2 1 noname -0.0844 46 C34 -3.9781 2.5621 2.7284 C.2 1 noname -0.0844 47 C35 -3.2488 -5.9628 5.3772 C.3 1 noname -0.0169 48 C36 -3.1996 2.4900 3.9566 C.3 1 noname -0.0169 49 C37 -2.6651 -5.6926 4.0703 C.2 1 noname -0.0844 50 C38 -3.7394 1.6117 4.9645 C.2 1 noname -0.0860 51 C39 -2.7135 -4.4947 3.4670 C.2 1 noname -0.0844 52 C40 -4.1191 1.9283 6.2116 C.2 1 noname -0.0871 53 C41 -3.3925 -3.3427 4.0156 C.3 1 noname -0.0169 54 C42 -4.0592 3.2671 6.8049 C.3 1 noname -0.0379 55 C43 -2.4584 -2.2691 4.1944 C.2 1 noname -0.0860 56 C44 -5.3604 4.0901 6.8663 C.3 1 noname -0.0619 57 C45 -2.4440 -1.1639 3.4297 C.2 1 noname -0.0871 58 C46 -3.3283 -0.8443 2.3196 C.3 1 noname -0.0379 59 C47 -2.5017 -0.6636 1.0449 C.3 1 noname -0.0619 60 H1 -1.3150 4.2841 7.2243 H 1 noname 0.0272 61 H2 -0.6319 4.1318 5.6210 H 1 noname 0.0272 62 H3 -0.4642 6.5663 7.4809 H 1 noname 0.0270 63 H4 0.3412 6.4870 5.9001 H 1 noname 0.0270 64 H5 1.0100 4.8420 8.1220 H 1 noname 0.0372 65 H6 1.6392 4.5695 6.5806 H 1 noname 0.0372 66 H7 -1.3927 2.0939 6.6008 H 1 noname 0.0659 67 H8 -2.6545 6.2331 6.3036 H 1 noname 0.0309 68 H9 -1.8540 6.1748 4.7768 H 1 noname 0.0309 69 H10 -2.0357 -0.2661 6.3307 H 1 noname 0.0601 70 H11 -0.4902 -0.7824 6.9734 H 1 noname 0.0601 71 H12 -1.0084 0.7680 4.4870 H 1 noname 0.0605 72 H13 0.6202 0.4318 4.9979 H 1 noname 0.0605 73 H14 -1.1487 8.6300 5.9885 H 1 noname 0.0572 74 H15 -2.8918 -2.7756 9.2242 H 1 noname 0.0372 75 H16 -2.7632 -2.1480 7.5405 H 1 noname 0.0372 76 H17 -4.9872 -1.5729 9.4859 H 1 noname 0.0275 77 H18 -4.8145 -0.8037 7.8848 H 1 noname 0.0275 78 H19 -2.8395 9.7001 5.0106 H 1 noname 0.0575 79 H20 -4.8271 -3.8077 8.2355 H 1 noname 0.0310 80 H21 -4.9149 -2.9707 6.7673 H 1 noname 0.0310 81 H22 -4.2484 8.5503 3.4521 H 1 noname 0.0353 82 H23 -4.0516 7.0668 4.3884 H 1 noname 0.0353 83 H24 -7.1589 -2.2204 8.4055 H 1 noname 0.0572 84 H25 -5.2172 8.9258 6.0801 H 1 noname 0.0575 85 H26 2.5321 3.3847 4.2175 H 1 noname 0.0599 86 H27 3.2332 2.7570 2.7651 H 1 noname 0.0599 87 H28 3.6984 5.0100 1.9088 H 1 noname 0.0596 88 H29 -8.4440 -3.7712 7.4331 H 1 noname 0.0575 89 H30 -7.2794 8.1831 5.6727 H 1 noname 0.0575 90 H31 -7.5835 -4.9781 5.5374 H 1 noname 0.0353 91 H32 -5.9698 -4.8872 6.2350 H 1 noname 0.0353 92 H33 -7.8322 7.5491 3.4034 H 1 noname 0.0353 93 H34 -6.0821 7.0628 3.2444 H 1 noname 0.0353 94 H35 4.6067 4.5724 4.6670 H 1 noname 0.1192 95 H36 5.2843 3.9458 3.2765 H 1 noname 0.1192 96 H37 -7.6358 -6.3332 7.9707 H 1 noname 0.0575 97 H38 -8.0352 5.5610 4.7339 H 1 noname 0.0575 98 H39 -6.8551 -8.2723 7.1678 H 1 noname 0.0575 99 H40 -6.9172 3.7360 4.0274 H 1 noname 0.0575 100 H41 -6.3062 -8.3924 4.8166 H 1 noname 0.0353 101 H42 -5.7526 -6.6530 5.0023 H 1 noname 0.0353 102 H43 -5.1361 5.5322 2.5022 H 1 noname 0.0353 103 H44 -4.5225 4.7895 3.9734 H 1 noname 0.0353 104 H45 2.9407 8.1197 3.6421 H 1 noname 0.2213 105 H46 -4.3997 -9.0034 6.1054 H 1 noname 0.0575 106 H47 -5.3900 3.3731 1.5439 H 1 noname 0.0575 107 H48 -2.5124 -7.7706 6.0291 H 1 noname 0.0575 108 H49 -3.8154 1.8310 2.0855 H 1 noname 0.0575 109 H50 -4.2275 -5.4876 5.4433 H 1 noname 0.0353 110 H51 -2.5887 -5.4405 6.0697 H 1 noname 0.0353 111 H52 -3.0824 3.4909 4.3719 H 1 noname 0.0353 112 H53 -2.2673 2.0120 3.6557 H 1 noname 0.0353 113 H54 -2.1875 -6.4266 3.5929 H 1 noname 0.0575 114 H55 -3.7125 0.6493 4.7092 H 1 noname 0.0575 115 H56 -2.2557 -4.3846 2.5856 H 1 noname 0.0575 116 H57 -4.3783 1.1670 6.7942 H 1 noname 0.0572 117 H58 -4.1821 -3.0275 3.3335 H 1 noname 0.0353 118 H59 -3.7988 -3.6673 4.9735 H 1 noname 0.0353 119 H60 -3.6220 3.2037 7.8014 H 1 noname 0.0307 120 H61 -3.4221 3.8618 6.1503 H 1 noname 0.0307 121 H62 -1.7861 -2.3692 4.9221 H 1 noname 0.0575 122 H63 -5.1581 5.0555 7.3303 H 1 noname 0.0233 123 H64 -6.1030 3.5523 7.4557 H 1 noname 0.0233 124 H65 -5.7404 4.2448 5.8565 H 1 noname 0.0233 125 H66 -1.7694 -0.4802 3.6450 H 1 noname 0.0572 126 H67 -4.0418 -1.6560 2.1780 H 1 noname 0.0307 127 H68 -3.8662 0.0784 2.5377 H 1 noname 0.0307 128 H69 -3.1642 -0.4241 0.2131 H 1 noname 0.0233 129 H70 -1.9638 -1.5862 0.8268 H 1 noname 0.0233 130 H71 -1.7882 0.1481 1.1865 H 1 noname 0.0233 131 H72 1.4805 0.9496 1.5934 H 1 noname 0.2283 @BOND 1 1 4 1 2 1 6 1 3 1 8 1 4 1 9 2 5 16 2 1 6 2 18 1 7 3 19 1 8 3 25 1 9 4 20 1 10 5 18 2 11 6 30 1 12 7 25 2 13 8 131 1 14 10 36 1 15 10 104 1 16 11 36 2 17 31 12 1 18 12 94 1 19 12 95 1 20 13 14 1 21 13 15 1 22 13 60 1 23 13 61 1 24 14 17 1 25 14 62 1 26 14 63 1 27 15 18 1 28 15 64 1 29 15 65 1 30 16 19 1 31 16 20 1 32 16 66 1 33 17 21 1 34 17 67 1 35 17 68 1 36 19 69 1 37 19 70 1 38 20 71 1 39 20 72 1 40 21 24 2 41 21 73 1 42 22 23 1 43 22 25 1 44 22 74 1 45 22 75 1 46 23 26 1 47 23 76 1 48 23 77 1 49 24 27 1 50 24 78 1 51 26 28 1 52 26 79 1 53 26 80 1 54 27 29 1 55 27 81 1 56 27 82 1 57 28 32 2 58 28 83 1 59 29 33 2 60 29 84 1 61 30 31 1 62 30 85 1 63 30 86 1 64 31 36 1 65 31 87 1 66 32 34 1 67 32 88 1 68 33 35 1 69 33 89 1 70 34 37 1 71 34 90 1 72 34 91 1 73 35 38 1 74 35 92 1 75 35 93 1 76 37 39 2 77 37 96 1 78 38 40 2 79 38 97 1 80 39 41 1 81 39 98 1 82 40 42 1 83 40 99 1 84 41 43 1 85 41 100 1 86 41 101 1 87 42 44 1 88 42 102 1 89 42 103 1 90 43 45 2 91 43 105 1 92 44 46 2 93 44 106 1 94 45 47 1 95 45 107 1 96 46 48 1 97 46 108 1 98 47 49 1 99 47 109 1 100 47 110 1 101 48 50 1 102 48 111 1 103 48 112 1 104 49 51 2 105 49 113 1 106 50 52 2 107 50 114 1 108 51 53 1 109 51 115 1 110 52 54 1 111 52 116 1 112 53 55 1 113 53 117 1 114 53 118 1 115 54 56 1 116 54 119 1 117 54 120 1 118 55 57 2 119 55 121 1 120 56 122 1 121 56 123 1 122 56 124 1 123 57 58 1 124 57 125 1 125 58 59 1 126 58 126 1 127 58 127 1 128 59 128 1 129 59 129 1 130 59 130 1 @SUBSTRUCTURE 1 noname 1