@MOLECULE 91617807 93 96 1 SMALL USER_CHARGES @ATOM 1 O1 2.7878 9.4128 -3.2412 O.3 1 noname -0.3413 2 O2 3.3639 7.1976 -2.4525 O.3 1 noname -0.3432 3 O3 2.2000 9.6338 -0.0347 O.3 1 noname -0.3387 4 O4 2.7665 11.7825 0.6987 O.3 1 noname -0.3423 5 O5 2.8008 6.8496 0.4157 O.3 1 noname -0.3783 6 O6 3.0401 9.3936 -6.7863 O.3 1 noname -0.3874 7 O7 7.0339 10.9671 -4.6108 O.3 1 noname -0.3883 8 O8 2.8473 12.3477 -4.6104 O.3 1 noname -0.3879 9 O9 2.0505 13.8531 -1.3843 O.3 1 noname -0.3884 10 O10 -0.5248 13.2560 1.1452 O.3 1 noname -0.3874 11 O11 3.1974 12.2629 3.5025 O.3 1 noname -0.3934 12 O12 -0.7841 8.1625 3.4028 O.2 1 noname -0.2841 13 N1 5.8274 8.6565 -3.5703 N.2 1 noname -0.2583 14 N2 5.4277 12.0506 -6.9610 N.2 1 noname -0.2583 15 N3 -0.2804 11.0977 -0.6912 N.3 1 noname -0.3102 16 N4 -0.0016 7.4112 0.8907 N.2 1 noname -0.2666 17 N5 -1.1696 7.1772 1.3691 N.3 1 noname 0.0608 18 N6 7.0586 7.3739 -2.2036 N.3 1 noname -0.1338 19 N7 6.4352 9.3848 -1.4704 N.3 1 noname -0.1338 20 N8 6.3330 13.2882 -8.5860 N.3 1 noname -0.1338 21 N9 6.1058 14.2039 -6.5566 N.3 1 noname -0.1338 22 N10 -5.3045 6.2625 3.9553 N.2 1 noname -0.2352 23 C1 2.0272 8.6591 -1.0880 C.3 1 noname 0.1479 24 C2 3.6026 9.2865 -4.4140 C.3 1 noname 0.1143 25 C3 1.8349 7.1967 -0.6373 C.3 1 noname 0.1579 26 C4 3.1473 8.5807 -2.1169 C.3 1 noname 0.1879 27 C5 5.0560 9.7469 -4.0372 C.3 1 noname 0.1098 28 C6 2.8841 10.0922 -5.5448 C.3 1 noname 0.1106 29 C7 2.1015 6.5327 -2.0722 C.3 1 noname 0.0947 30 C8 5.7959 10.4858 -5.1683 C.3 1 noname 0.1042 31 C9 3.3896 11.5545 -5.6813 C.3 1 noname 0.1076 32 C10 4.9539 11.6984 -5.6884 C.3 1 noname 0.1094 33 C11 2.3178 11.0142 -0.4400 C.3 1 noname 0.1765 34 C12 1.0514 11.5900 -1.1703 C.3 1 noname 0.0871 35 C13 0.9401 13.1083 -0.8625 C.3 1 noname 0.1028 36 C14 0.8275 13.3502 0.6790 C.3 1 noname 0.1102 37 C15 1.7420 12.3827 1.5156 C.3 1 noname 0.1123 38 C16 2.3782 4.9748 -1.9965 C.3 1 noname -0.0352 39 C17 0.4781 6.9135 -0.1765 C.2 1 noname 0.0425 40 C18 2.4345 13.1340 2.6759 C.3 1 noname 0.0722 41 C19 6.4265 8.4939 -2.4393 C.2 1 noname -0.1420 42 C20 -1.0698 9.9364 -1.0960 C.3 1 noname -0.0158 43 C21 5.9442 13.1636 -7.3435 C.2 1 noname -0.1420 44 C22 -1.5151 7.5009 2.6216 C.2 1 noname 0.0559 45 C23 -2.7956 7.0760 3.0677 C.2 1 noname 0.0103 46 C24 -3.2905 5.7820 2.7569 C.2 1 noname 0.0194 47 C25 -3.6135 7.9558 3.8194 C.2 1 noname 0.0194 48 C26 -4.5581 5.3942 3.2235 C.2 1 noname 0.0130 49 C27 -4.8709 7.5135 4.2611 C.2 1 noname 0.0130 50 H1 1.1751 8.9132 -1.6959 H 1 noname 0.0694 51 H2 3.5860 8.2343 -4.7257 H 1 noname 0.0656 52 H3 4.0152 8.9668 -1.6212 H 1 noname 0.0952 53 H4 4.9407 10.5009 -3.2489 H 1 noname 0.0608 54 H5 1.8026 10.1369 -5.3407 H 1 noname 0.0656 55 H6 1.2202 6.7586 -2.8405 H 1 noname 0.0636 56 H7 6.0218 9.7706 -5.9693 H 1 noname 0.0647 57 H8 2.9704 11.9651 -6.6080 H 1 noname 0.0652 58 H9 5.1635 12.4960 -4.9704 H 1 noname 0.0608 59 H10 3.1811 11.1098 -1.1033 H 1 noname 0.0940 60 H11 1.1731 11.4779 -2.2448 H 1 noname 0.0546 61 H12 0.0383 13.5080 -1.3400 H 1 noname 0.0647 62 H13 1.0860 14.3985 0.8589 H 1 noname 0.0656 63 H14 1.1434 11.5765 1.9565 H 1 noname 0.0657 64 H15 1.4609 4.4702 -1.6737 H 1 noname 0.0258 65 H16 2.6301 4.6157 -3.0029 H 1 noname 0.0258 66 H17 3.2084 4.7241 -1.2982 H 1 noname 0.0258 67 H18 -0.0844 6.3231 -0.7643 H 1 noname 0.0838 68 H19 3.7055 7.0190 0.0719 H 1 noname 0.2116 69 H20 2.5589 9.9238 -7.4577 H 1 noname 0.2106 70 H21 -0.3030 11.1206 0.3192 H 1 noname 0.1224 71 H22 7.4973 11.4516 -5.3250 H 1 noname 0.2106 72 H23 1.8704 12.3167 -4.7022 H 1 noname 0.2106 73 H24 1.6824 13.6300 3.2924 H 1 noname 0.0591 74 H25 3.0989 13.8914 2.2575 H 1 noname 0.0591 75 H26 2.0388 13.7371 -2.3607 H 1 noname 0.2106 76 H27 -0.8380 12.3432 0.9699 H 1 noname 0.2106 77 H28 -1.9933 9.9054 -0.5178 H 1 noname 0.0391 78 H29 -1.3078 10.0108 -2.1571 H 1 noname 0.0391 79 H30 -0.4972 9.0268 -0.9150 H 1 noname 0.0391 80 H31 3.6170 12.7794 4.2219 H 1 noname 0.2101 81 H32 -1.8703 6.7706 0.8339 H 1 noname 0.1593 82 H33 6.9470 9.0424 -0.7209 H 1 noname 0.1267 83 H34 5.5249 9.5623 -1.1862 H 1 noname 0.1267 84 H35 6.9765 6.7883 -2.9726 H 1 noname 0.1267 85 H36 6.6723 6.9421 -1.4257 H 1 noname 0.1267 86 H37 6.1596 12.4618 -9.0634 H 1 noname 0.1267 87 H38 5.8447 14.0131 -9.0065 H 1 noname 0.1267 88 H39 6.5126 14.9281 -7.0575 H 1 noname 0.1267 89 H40 5.2432 14.4899 -6.2175 H 1 noname 0.1267 90 H41 -2.7379 5.1239 2.1971 H 1 noname 0.0646 91 H42 -3.3048 8.9100 4.0234 H 1 noname 0.0646 92 H43 -4.9192 4.4621 3.0126 H 1 noname 0.0839 93 H44 -5.4586 8.1400 4.8089 H 1 noname 0.0839 @BOND 1 24 1 1 2 26 1 1 3 2 26 1 4 2 29 1 5 23 3 1 6 33 3 1 7 4 33 1 8 4 37 1 9 25 5 1 10 5 68 1 11 28 6 1 12 6 69 1 13 30 7 1 14 7 71 1 15 31 8 1 16 8 72 1 17 35 9 1 18 9 75 1 19 36 10 1 20 10 76 1 21 11 40 1 22 11 80 1 23 12 44 2 24 27 13 1 25 13 41 2 26 32 14 1 27 14 43 2 28 34 15 1 29 15 42 1 30 15 70 1 31 16 17 1 32 16 39 2 33 17 44 1 34 17 81 1 35 18 41 1 36 18 84 1 37 18 85 1 38 19 41 1 39 19 82 1 40 19 83 1 41 20 43 1 42 20 86 1 43 20 87 1 44 21 43 1 45 21 88 1 46 21 89 1 47 22 48 2 48 22 49 1 49 23 25 1 50 23 26 1 51 23 50 1 52 24 27 1 53 24 28 1 54 24 51 1 55 25 29 1 56 25 39 1 57 26 52 1 58 27 30 1 59 27 53 1 60 28 31 1 61 28 54 1 62 29 38 1 63 29 55 1 64 30 32 1 65 30 56 1 66 31 32 1 67 31 57 1 68 32 58 1 69 33 34 1 70 33 59 1 71 34 35 1 72 34 60 1 73 35 36 1 74 35 61 1 75 36 37 1 76 36 62 1 77 37 40 1 78 37 63 1 79 38 64 1 80 38 65 1 81 38 66 1 82 39 67 1 83 40 73 1 84 40 74 1 85 42 77 1 86 42 78 1 87 42 79 1 88 44 45 1 89 45 46 2 90 45 47 1 91 46 48 1 92 46 90 1 93 47 49 2 94 47 91 1 95 48 92 1 96 49 93 1 @SUBSTRUCTURE 1 noname 1