@MOLECULE 101644674 119 119 1 SMALL USER_CHARGES @ATOM 1 S1 -4.4352 4.7869 2.4345 S.3 1 noname -0.0950 2 S2 -4.9115 7.9309 1.8619 S.3 1 noname -0.0968 3 S3 -9.8237 4.0481 1.9468 S.3 1 noname -0.1026 4 O1 -6.8946 3.1776 2.4933 O.3 1 noname -0.2770 5 O2 -7.7537 8.5597 1.3440 O.3 1 noname -0.2814 6 O3 -1.2667 3.7553 7.5683 O.2 1 noname -0.2961 7 O4 -1.4736 10.0476 -2.8773 O.2 1 noname -0.2961 8 O5 -0.9846 4.6792 2.8754 O.2 1 noname -0.2899 9 O6 -13.7885 2.5373 6.4705 O.2 1 noname -0.2961 10 O7 -1.6758 9.0986 1.9130 O.2 1 noname -0.2899 11 O8 -11.9570 0.5783 3.3871 O.2 1 noname -0.2899 12 O9 0.3626 -1.4674 4.9469 O.3 1 noname -0.2140 13 O10 -0.8405 15.4090 -0.4579 O.3 1 noname -0.2140 14 O11 -18.3165 2.0471 2.7331 O.3 1 noname -0.2140 15 O12 -1.3219 -0.1172 5.5888 O.2 1 noname -0.2496 16 O13 -0.6133 13.6620 -1.8611 O.2 1 noname -0.2496 17 O14 -17.1031 2.0258 4.6304 O.2 1 noname -0.2496 18 O15 0.2152 7.0725 6.2522 O.3 1 noname -0.2148 19 O16 -1.8096 4.1728 -1.1889 O.3 1 noname -0.2148 20 O17 -7.2235 -1.0257 4.3808 O.3 1 noname -0.2148 21 O18 0.1727 9.1312 5.3397 O.2 1 noname -0.2506 22 O19 -2.3920 4.8068 0.8923 O.2 1 noname -0.2506 23 O20 -7.7257 1.1588 4.6007 O.2 1 noname -0.2506 24 N1 -2.3596 4.5353 5.8403 N.3 1 noname -0.0715 25 N2 -2.5656 9.0205 -1.2228 N.3 1 noname -0.0715 26 N3 -12.0949 2.8368 5.0163 N.3 1 noname -0.0715 27 N4 -1.5187 6.6244 3.9635 N.3 1 noname -0.0674 28 N5 -1.3570 7.1590 0.8044 N.3 1 noname -0.0674 29 N6 -9.7748 1.1711 3.0447 N.3 1 noname -0.0674 30 N7 0.3571 0.4647 2.7563 N.3 1 noname -0.3194 31 N8 -3.6323 14.6148 -0.7846 N.3 1 noname -0.3194 32 N9 -16.9019 4.5916 2.4957 N.3 1 noname -0.3194 33 C1 -2.7485 4.5575 4.4660 C.3 1 noname 0.0970 34 C2 -3.0840 8.8733 0.0875 C.3 1 noname 0.0970 35 C3 -11.4872 2.8670 3.7200 C.3 1 noname 0.0970 36 C4 -4.1423 5.1473 4.2017 C.3 1 noname 0.0225 37 C5 -4.2883 7.9228 0.1359 C.3 1 noname 0.0225 38 C6 -6.0308 5.3968 2.1029 C.2 1 noname 0.0290 39 C7 -10.3776 3.9408 3.6965 C.3 1 noname 0.0225 40 C8 -6.2293 6.7742 1.8769 C.2 1 noname 0.0218 41 C9 -0.6844 2.4587 5.8143 C.3 1 noname 0.0232 42 C10 -1.6749 11.3796 -1.0005 C.3 1 noname 0.0232 43 C11 -0.6108 2.0661 4.3274 C.3 1 noname -0.0201 44 C12 -2.8127 12.3655 -1.2731 C.3 1 noname -0.0201 45 C13 -14.4788 2.3022 4.2933 C.3 1 noname 0.0232 46 C14 -15.1547 3.6166 3.8978 C.3 1 noname -0.0201 47 C15 -8.3841 5.0158 1.9489 C.2 1 noname 0.0096 48 C16 -7.1005 4.4937 2.1857 C.2 1 noname 0.0245 49 C17 -1.4724 3.6149 6.3495 C.2 1 noname 0.0407 50 C18 -1.9318 10.1243 -1.7197 C.2 1 noname 0.0407 51 C19 0.2872 0.8376 4.1683 C.3 1 noname 0.0917 52 C20 -2.5451 13.6727 -0.5242 C.3 1 noname 0.0917 53 C21 -1.7013 5.3105 3.6924 C.2 1 noname 0.0492 54 C22 -7.5190 7.2591 1.6341 C.2 1 noname 0.0127 55 C23 -13.4167 2.5730 5.2809 C.2 1 noname 0.0407 56 C24 -1.9881 8.3699 0.9431 C.2 1 noname 0.0492 57 C25 -16.2561 3.3356 2.8737 C.3 1 noname 0.0917 58 C26 -8.5931 6.3752 1.6674 C.2 1 noname -0.0016 59 C27 -11.0756 1.4722 3.3584 C.2 1 noname 0.0492 60 C28 -0.2661 -0.2727 4.9380 C.2 1 noname 0.1437 61 C29 -1.2834 14.2467 -0.9827 C.2 1 noname 0.1437 62 C30 -17.2463 2.4360 3.4583 C.2 1 noname 0.1437 63 C31 -0.2790 7.3432 3.8842 C.3 1 noname 0.0888 64 C32 -1.2021 6.3856 -0.3768 C.3 1 noname 0.0888 65 C33 -9.1284 -0.0897 3.1891 C.3 1 noname 0.0888 66 C34 0.0479 7.8958 5.1955 C.2 1 noname 0.1423 67 C35 -1.8320 5.0816 -0.1909 C.2 1 noname 0.1423 68 C36 -7.9902 0.0476 4.0931 C.2 1 noname 0.1423 69 H1 -2.8183 3.4959 4.1776 H 1 noname 0.0575 70 H2 -3.4841 9.8269 0.4553 H 1 noname 0.0575 71 H3 -12.2066 3.2373 2.9924 H 1 noname 0.0575 72 H4 -4.8803 4.6210 4.8070 H 1 noname 0.0405 73 H5 -4.2047 6.2130 4.4220 H 1 noname 0.0405 74 H6 -5.0670 8.2887 -0.5333 H 1 noname 0.0405 75 H7 -4.0264 6.9141 -0.1836 H 1 noname 0.0405 76 H8 -10.7935 4.8999 4.0054 H 1 noname 0.0405 77 H9 -9.5514 3.7006 4.3656 H 1 noname 0.0405 78 H10 -0.8873 1.5719 6.4147 H 1 noname 0.0361 79 H11 0.3412 2.6380 6.1369 H 1 noname 0.0361 80 H12 -1.6157 11.1798 0.0694 H 1 noname 0.0361 81 H13 -0.7329 11.8081 -1.3428 H 1 noname 0.0361 82 H14 -1.6115 1.8343 3.9629 H 1 noname 0.0293 83 H15 -0.1977 2.8950 3.7528 H 1 noname 0.0293 84 H16 -3.7546 11.9370 -0.9308 H 1 noname 0.0293 85 H17 -2.8719 12.5653 -2.3430 H 1 noname 0.0293 86 H18 -2.7231 5.2066 6.4447 H 1 noname 0.1318 87 H19 -2.6172 8.2393 -1.7989 H 1 noname 0.1318 88 H20 -15.2180 1.6305 4.7298 H 1 noname 0.0361 89 H21 -14.0428 1.8373 3.4091 H 1 noname 0.0361 90 H22 -15.5907 4.0814 4.7820 H 1 noname 0.0293 91 H23 -14.4154 4.2882 3.4613 H 1 noname 0.0293 92 H24 -11.5138 2.9622 5.7854 H 1 noname 0.1318 93 H25 1.2880 1.0694 4.5328 H 1 noname 0.0571 94 H26 -2.4859 13.4729 0.5457 H 1 noname 0.0571 95 H27 -15.8201 2.8708 1.9894 H 1 noname 0.0571 96 H28 -9.5375 6.7177 1.4937 H 1 noname 0.0663 97 H29 -2.2873 7.1022 4.3361 H 1 noname 0.1316 98 H30 -0.9941 6.7595 1.6040 H 1 noname 0.1316 99 H31 -9.2263 1.9065 2.7413 H 1 noname 0.1316 100 H32 0.9570 -0.3558 2.6500 H 1 noname 0.1191 101 H33 -0.5812 0.2474 2.4145 H 1 noname 0.1191 102 H34 -4.5155 14.2130 -0.4637 H 1 noname 0.1191 103 H35 -3.6878 14.8021 -1.7878 H 1 noname 0.1191 104 H36 -17.6377 4.4040 1.8116 H 1 noname 0.1191 105 H37 -17.3107 5.0275 3.3248 H 1 noname 0.1191 106 H38 -0.3746 8.1539 3.1619 H 1 noname 0.0541 107 H39 0.5141 6.6660 3.5674 H 1 noname 0.0541 108 H40 -1.6741 6.9012 -1.2132 H 1 noname 0.0541 109 H41 -0.1409 6.2500 -0.5858 H 1 noname 0.0541 110 H42 -7.7539 2.7065 2.5046 H 1 noname 0.2182 111 H43 -9.8324 -0.8141 3.5986 H 1 noname 0.0541 112 H44 -8.7795 -0.4328 2.2151 H 1 noname 0.0541 113 H45 -8.7147 8.6960 1.2087 H 1 noname 0.2182 114 H46 0.2977 -2.0494 5.7327 H 1 noname 0.2213 115 H47 0.1218 15.5841 -0.3975 H 1 noname 0.2213 116 H48 -18.7253 1.1711 2.8941 H 1 noname 0.2213 117 H49 -0.0002 7.3850 7.1558 H 1 noname 0.2213 118 H50 -2.5401 3.5258 -1.2789 H 1 noname 0.2213 119 H51 -6.2735 -0.9071 4.5905 H 1 noname 0.2213 @BOND 1 1 36 1 2 1 38 1 3 2 37 1 4 2 40 1 5 3 39 1 6 3 47 1 7 4 48 1 8 4 110 1 9 5 54 1 10 5 113 1 11 6 49 2 12 7 50 2 13 8 53 2 14 9 55 2 15 10 56 2 16 11 59 2 17 12 60 1 18 12 114 1 19 13 61 1 20 13 115 1 21 14 62 1 22 14 116 1 23 15 60 2 24 16 61 2 25 17 62 2 26 18 66 1 27 18 117 1 28 19 67 1 29 19 118 1 30 20 68 1 31 20 119 1 32 21 66 2 33 22 67 2 34 23 68 2 35 33 24 1 36 24 49 1 37 24 86 1 38 34 25 1 39 25 50 1 40 25 87 1 41 35 26 1 42 26 55 1 43 26 92 1 44 27 53 1 45 27 63 1 46 27 97 1 47 28 56 1 48 28 64 1 49 28 98 1 50 29 59 1 51 29 65 1 52 29 99 1 53 51 30 1 54 30 100 1 55 30 101 1 56 52 31 1 57 31 102 1 58 31 103 1 59 57 32 1 60 32 104 1 61 32 105 1 62 33 36 1 63 33 53 1 64 33 69 1 65 34 37 1 66 34 56 1 67 34 70 1 68 35 39 1 69 35 59 1 70 35 71 1 71 36 72 1 72 36 73 1 73 37 74 1 74 37 75 1 75 38 40 2 76 38 48 1 77 39 76 1 78 39 77 1 79 40 54 1 80 41 43 1 81 41 49 1 82 41 78 1 83 41 79 1 84 42 44 1 85 42 50 1 86 42 80 1 87 42 81 1 88 43 51 1 89 43 82 1 90 43 83 1 91 44 52 1 92 44 84 1 93 44 85 1 94 45 46 1 95 45 55 1 96 45 88 1 97 45 89 1 98 46 57 1 99 46 90 1 100 46 91 1 101 47 48 2 102 47 58 1 103 51 60 1 104 51 93 1 105 52 61 1 106 52 94 1 107 54 58 2 108 57 62 1 109 57 95 1 110 58 96 1 111 63 66 1 112 63 106 1 113 63 107 1 114 64 67 1 115 64 108 1 116 64 109 1 117 65 68 1 118 65 111 1 119 65 112 1 @SUBSTRUCTURE 1 noname 1