@MOLECULE 91668159 146 151 1 SMALL USER_CHARGES @ATOM 1 S1 7.9166 11.2005 -0.4771 S.3 1 noname -0.0918 2 S2 8.6950 9.2350 -0.3856 S.3 1 noname -0.0918 3 O1 0.6474 12.3542 -1.0939 O.2 1 noname -0.2900 4 O2 1.3392 7.6360 -2.9760 O.2 1 noname -0.2899 5 O3 5.6879 13.4344 -0.3538 O.2 1 noname -0.2899 6 O4 4.4747 5.1216 0.0507 O.2 1 noname -0.2899 7 O5 7.6197 13.8483 -4.5579 O.2 1 noname -0.2896 8 O6 6.1045 6.3815 1.9125 O.2 1 noname -0.2897 9 O7 8.2306 9.9499 -5.1557 O.3 1 noname -0.3911 10 O8 10.7523 7.2856 2.9244 O.2 1 noname -0.2900 11 O9 5.6214 13.2055 -7.4930 O.2 1 noname -0.2915 12 O10 11.6682 7.2643 -4.3688 O.3 1 noname -0.2861 13 N1 1.7057 9.0089 -1.2159 N.3 1 noname -0.0663 14 N2 2.8169 11.7410 -1.3784 N.3 1 noname -0.0662 15 N3 3.7502 6.7262 -1.3946 N.3 1 noname -0.0660 16 N4 5.3330 12.7569 -2.4168 N.3 1 noname -0.0657 17 N5 -1.4419 4.3854 -0.1353 N.3 1 noname -0.0759 18 N6 7.0404 5.8797 -0.0940 N.3 1 noname -0.0659 19 N7 -4.2948 9.5218 1.8797 N.3 1 noname -0.3304 20 N8 6.3867 11.9544 -5.0199 N.3 1 noname -0.0644 21 N9 9.4991 6.5124 1.1948 N.3 1 noname -0.0658 22 N10 11.4104 4.4067 1.3440 N.3 1 noname -0.3200 23 N11 5.4380 11.0827 -8.1674 N.3 1 noname -0.0844 24 C1 0.9555 10.1113 -1.7685 C.3 1 noname 0.0878 25 C2 3.3907 12.9645 -0.8419 C.3 1 noname 0.0901 26 C3 -0.5591 9.8525 -1.4622 C.3 1 noname -0.0288 27 C4 3.1492 13.0340 0.7203 C.3 1 noname -0.0227 28 C5 2.3581 6.5872 -1.1290 C.3 1 noname 0.0919 29 C6 -0.9474 9.9236 0.0419 C.3 1 noname -0.0501 30 C7 1.4708 11.4531 -1.3857 C.2 1 noname 0.0494 31 C8 1.8237 5.1836 -1.6030 C.3 1 noname -0.0016 32 C9 1.7568 7.7672 -1.8014 C.2 1 noname 0.0495 33 C10 -2.4641 9.6852 0.2466 C.3 1 noname -0.0408 34 C11 0.3941 4.9540 -1.2911 C.2 1 noname -0.0315 35 C12 4.8341 13.0601 -1.2005 C.2 1 noname 0.0497 36 C13 3.7088 11.7618 1.4335 C.3 1 noname -0.0608 37 C14 3.6115 14.3513 1.4234 C.3 1 noname -0.0608 38 C15 6.1370 6.3324 -1.1220 C.3 1 noname 0.0918 39 C16 -0.7333 5.2828 -2.0421 C.2 1 noname -0.0322 40 C17 4.7343 6.0255 -0.7785 C.2 1 noname 0.0496 41 C18 6.7454 12.6993 -2.7061 C.3 1 noname 0.0976 42 C19 -2.8622 9.7764 1.7335 C.3 1 noname -0.0076 43 C20 -0.0983 4.3608 -0.1222 C.2 1 noname -0.1057 44 C21 -1.8492 4.9671 -1.2751 C.2 1 noname -0.0886 45 C22 6.5230 5.6641 -2.4826 C.3 1 noname -0.0035 46 C23 7.4307 11.3624 -2.2305 C.3 1 noname 0.0280 47 C24 -0.8850 5.8336 -3.3356 C.2 1 noname -0.0400 48 C25 6.9092 12.8923 -4.1617 C.2 1 noname 0.0504 49 C26 8.3071 7.1596 1.6175 C.3 1 noname 0.0976 50 C27 -3.1522 5.2592 -1.7156 C.2 1 noname -0.0441 51 C28 7.8710 6.0622 -2.9962 C.2 1 noname -0.0660 52 C29 7.0942 6.4503 1.1524 C.2 1 noname 0.0498 53 C30 -2.1807 6.1910 -3.7650 C.2 1 noname -0.0540 54 C31 8.3118 8.6967 1.3181 C.3 1 noname 0.0280 55 C32 6.9418 11.6354 -6.3072 C.3 1 noname 0.1133 56 C33 -3.3032 5.9037 -2.9665 C.2 1 noname -0.0512 57 C34 7.4184 10.1480 -6.2886 C.3 1 noname 0.0755 58 C35 8.0214 6.8143 -4.1845 C.2 1 noname -0.0475 59 C36 9.0563 5.6719 -2.3318 C.2 1 noname -0.0475 60 C37 10.6682 6.5946 1.8755 C.2 1 noname 0.0494 61 C38 11.7988 5.8261 1.3516 C.3 1 noname 0.0830 62 C39 5.9725 12.0104 -7.3597 C.2 1 noname 0.0426 63 C40 9.2986 7.1754 -4.6564 C.2 1 noname -0.0312 64 C41 10.3247 6.0985 -2.7516 C.2 1 noname -0.0312 65 C42 8.2723 9.6916 -7.4948 C.3 1 noname -0.0369 66 C43 13.0967 5.9960 2.1740 C.3 1 noname -0.0041 67 C44 10.4537 6.8537 -3.9264 C.2 1 noname -0.0019 68 C45 14.3057 5.3268 1.6744 C.2 1 noname -0.0488 69 C46 15.5045 5.4415 2.4245 C.2 1 noname -0.0422 70 C47 14.3244 4.5635 0.4780 C.2 1 noname -0.0514 71 C48 16.6815 4.7964 2.0076 C.2 1 noname -0.0394 72 C49 16.6621 4.0047 0.8161 C.2 1 noname -0.0404 73 C50 15.4747 3.9056 0.0800 C.2 1 noname -0.0459 74 C51 17.8960 4.8957 2.7211 C.2 1 noname -0.0474 75 C52 17.8202 3.3424 0.3846 C.2 1 noname -0.0476 76 C53 19.0555 4.2360 2.2758 C.2 1 noname -0.0569 77 C54 19.0169 3.4565 1.1064 C.2 1 noname -0.0570 78 H1 1.0597 10.1007 -2.8550 H 1 noname 0.0566 79 H2 2.8982 13.8072 -1.3434 H 1 noname 0.0569 80 H3 -1.1566 10.5728 -2.0267 H 1 noname 0.0287 81 H4 -0.8384 8.8576 -1.8358 H 1 noname 0.0287 82 H5 2.0810 13.0210 0.8849 H 1 noname 0.0318 83 H6 2.1912 6.6902 -0.0498 H 1 noname 0.0569 84 H7 -0.6976 10.9027 0.4515 H 1 noname 0.0268 85 H8 -0.3755 9.1797 0.6030 H 1 noname 0.0268 86 H9 2.0022 5.0453 -2.6704 H 1 noname 0.0338 87 H10 2.3824 4.3771 -1.1255 H 1 noname 0.0338 88 H11 2.1475 9.1330 -0.3593 H 1 noname 0.1318 89 H12 3.4279 11.0480 -1.6976 H 1 noname 0.1319 90 H13 -3.0286 10.4329 -0.3194 H 1 noname 0.0279 91 H14 -2.7328 8.6979 -0.1358 H 1 noname 0.0279 92 H15 4.0174 7.3684 -2.0742 H 1 noname 0.1319 93 H16 3.2646 14.3771 2.4501 H 1 noname 0.0234 94 H17 3.2120 15.2180 0.9070 H 1 noname 0.0234 95 H18 4.6954 14.4735 1.4788 H 1 noname 0.0234 96 H19 3.4701 11.7816 2.4959 H 1 noname 0.0234 97 H20 3.2802 10.8394 1.0280 H 1 noname 0.0234 98 H21 4.7898 11.6953 1.3250 H 1 noname 0.0234 99 H22 6.2392 7.4255 -1.2162 H 1 noname 0.0569 100 H23 4.7106 12.5377 -3.1266 H 1 noname 0.1319 101 H24 7.2809 13.5328 -2.2239 H 1 noname 0.0575 102 H25 -2.6381 10.7697 2.1295 H 1 noname 0.0425 103 H26 -2.3153 9.0360 2.3179 H 1 noname 0.0425 104 H27 0.4704 3.9695 0.6304 H 1 noname 0.0792 105 H28 5.7551 5.9110 -3.2202 H 1 noname 0.0337 106 H29 6.5078 4.5734 -2.3866 H 1 noname 0.0337 107 H30 -2.0181 4.0434 0.5649 H 1 noname 0.1522 108 H31 7.6907 5.1768 -0.3307 H 1 noname 0.1319 109 H32 6.7596 10.5300 -2.4357 H 1 noname 0.0410 110 H33 8.3631 11.2134 -2.7834 H 1 noname 0.0410 111 H34 -0.0861 5.9684 -3.9501 H 1 noname 0.0629 112 H35 8.2690 7.0562 2.7061 H 1 noname 0.0575 113 H36 -3.9627 5.0239 -1.1442 H 1 noname 0.0642 114 H37 -4.5136 9.6512 2.8665 H 1 noname 0.1184 115 H38 -4.7728 10.2699 1.3775 H 1 noname 0.1184 116 H39 -2.2983 6.6613 -4.6676 H 1 noname 0.0622 117 H40 7.3287 9.0947 1.5564 H 1 noname 0.0410 118 H41 9.0349 9.1766 1.9899 H 1 noname 0.0410 119 H42 5.6663 11.3904 -4.6686 H 1 noname 0.1319 120 H43 7.8285 12.2285 -6.4890 H 1 noname 0.0593 121 H44 -4.2392 6.1550 -3.2938 H 1 noname 0.0623 122 H45 9.4778 5.9685 0.3879 H 1 noname 0.1319 123 H46 6.5740 9.4802 -6.2000 H 1 noname 0.0619 124 H47 7.1984 7.0943 -4.7170 H 1 noname 0.0626 125 H48 9.0131 5.0525 -1.5338 H 1 noname 0.0626 126 H49 11.9894 6.1699 0.3305 H 1 noname 0.0563 127 H50 9.3965 7.6781 -5.5332 H 1 noname 0.0650 128 H51 11.1482 5.8455 -2.2029 H 1 noname 0.0650 129 H52 7.7690 9.9628 -8.4349 H 1 noname 0.0257 130 H53 8.4095 8.6110 -7.4547 H 1 noname 0.0257 131 H54 9.2314 10.2091 -7.4745 H 1 noname 0.0257 132 H55 12.9150 5.6953 3.2059 H 1 noname 0.0337 133 H56 13.3577 7.0528 2.2302 H 1 noname 0.0337 134 H57 9.0057 10.5478 -5.2009 H 1 noname 0.2105 135 H58 10.5893 4.2813 0.7486 H 1 noname 0.1191 136 H59 11.1893 4.1089 2.2964 H 1 noname 0.1191 137 H60 5.6840 10.1539 -8.0354 H 1 noname 0.1271 138 H61 4.9017 11.3330 -8.9214 H 1 noname 0.1271 139 H62 15.5322 5.9953 3.2804 H 1 noname 0.0632 140 H63 13.5198 4.4512 -0.1399 H 1 noname 0.0625 141 H64 12.3623 6.9584 -3.7483 H 1 noname 0.2181 142 H65 15.4281 3.3519 -0.7646 H 1 noname 0.0629 143 H66 17.9395 5.4526 3.5692 H 1 noname 0.0629 144 H67 17.8067 2.7752 -0.4589 H 1 noname 0.0629 145 H68 19.9252 4.3237 2.8013 H 1 noname 0.0622 146 H69 19.8485 2.9725 0.7704 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 46 1 3 2 54 1 4 3 30 2 5 4 32 2 6 5 35 2 7 6 40 2 8 7 48 2 9 8 52 2 10 57 9 1 11 9 134 1 12 10 60 2 13 11 62 2 14 12 67 1 15 12 141 1 16 13 24 1 17 13 32 1 18 13 88 1 19 14 25 1 20 14 30 1 21 14 89 1 22 15 28 1 23 15 40 1 24 15 92 1 25 16 35 1 26 16 41 1 27 16 100 1 28 17 43 1 29 17 44 1 30 17 107 1 31 18 38 1 32 18 52 1 33 18 108 1 34 19 42 1 35 19 114 1 36 19 115 1 37 20 48 1 38 55 20 1 39 20 119 1 40 49 21 1 41 21 60 1 42 21 122 1 43 61 22 1 44 22 135 1 45 22 136 1 46 23 62 1 47 23 137 1 48 23 138 1 49 24 26 1 50 24 30 1 51 24 78 1 52 25 27 1 53 25 35 1 54 25 79 1 55 26 29 1 56 26 80 1 57 26 81 1 58 27 36 1 59 27 37 1 60 27 82 1 61 28 31 1 62 28 32 1 63 28 83 1 64 29 33 1 65 29 84 1 66 29 85 1 67 31 34 1 68 31 86 1 69 31 87 1 70 33 42 1 71 33 90 1 72 33 91 1 73 34 39 1 74 34 43 2 75 36 96 1 76 36 97 1 77 36 98 1 78 37 93 1 79 37 94 1 80 37 95 1 81 38 40 1 82 38 45 1 83 38 99 1 84 39 44 1 85 39 47 2 86 41 46 1 87 41 48 1 88 41 101 1 89 42 102 1 90 42 103 1 91 43 104 1 92 44 50 2 93 45 51 1 94 45 105 1 95 45 106 1 96 46 109 1 97 46 110 1 98 47 53 1 99 47 111 1 100 49 52 1 101 49 54 1 102 49 112 1 103 50 56 1 104 50 113 1 105 51 58 2 106 51 59 1 107 53 56 2 108 53 116 1 109 54 117 1 110 54 118 1 111 55 57 1 112 55 62 1 113 55 120 1 114 56 121 1 115 57 65 1 116 57 123 1 117 58 63 1 118 58 124 1 119 59 64 2 120 59 125 1 121 60 61 1 122 61 66 1 123 61 126 1 124 63 67 2 125 63 127 1 126 64 67 1 127 64 128 1 128 65 129 1 129 65 130 1 130 65 131 1 131 66 68 1 132 66 132 1 133 66 133 1 134 68 69 2 135 68 70 1 136 69 71 1 137 69 139 1 138 70 73 2 139 70 140 1 140 71 72 1 141 71 74 2 142 72 73 1 143 72 75 2 144 73 142 1 145 74 76 1 146 74 143 1 147 75 77 1 148 75 144 1 149 76 77 2 150 76 145 1 151 77 146 1 @SUBSTRUCTURE 1 noname 1