@MOLECULE 157 157 4 SMALL USER_CHARGES @ATOM 1 C1 -9.4444 -8.6667 0.0000 C.3 1 fragment1 -0.0519 2 C2 -9.5250 -7.1288 0.0000 C.2 1 fragment1 -0.0749 3 O1 -10.9319 -6.5024 0.0000 O.2 1 fragment1 -0.4847 4 O2 -8.1529 -6.4296 0.0000 O.3 1 fragment1 -0.4847 5 C3 -11.7889 11.7222 0.0000 C.3 2 fragment2 -0.0072 6 C4 -11.7889 10.1822 0.0000 C.2 2 fragment2 0.1299 7 O3 -12.9333 9.1518 0.0000 O.3 2 fragment2 -0.2215 8 O4 -10.4552 9.4122 0.0000 O.2 2 fragment2 -0.2593 9 R#1 -9.4076 -10.1877 0.0000 R# 1 fragment1 0.0667 10 R#2 -11.7889 13.2622 0.0000 R# 2 fragment2 0.0839 11 C5 -17.5556 4.0000 0.0000 C.3 3 fragment3 0.1123 12 O5 -16.0156 3.9444 0.0000 O.3 3 fragment3 -0.3425 13 C6 -18.4749 3.0778 0.0000 C.3 3 fragment3 0.1104 14 C7 -17.8391 1.6588 0.0000 C.3 3 fragment3 0.1066 15 C8 -15.7435 1.6588 0.0000 C.3 3 fragment3 0.0936 16 C9 -15.1643 2.8973 0.0000 C.3 3 fragment3 0.1733 17 C10 -17.6362 5.5379 0.0000 C.3 3 fragment3 0.0722 18 O6 -16.1298 5.8581 0.0000 O.3 3 fragment3 -0.3934 19 C11 -8.9690 4.0320 0.0000 C.3 4 fragment4 0.1096 20 O7 -7.4290 3.9764 0.0000 O.3 4 fragment4 -0.3655 21 C12 -9.8884 3.1098 0.0000 C.3 4 fragment4 0.1100 22 C13 -9.2526 1.6907 0.0000 C.3 4 fragment4 0.1009 23 C14 -7.1570 1.6907 0.0000 C.3 4 fragment4 0.0711 24 C15 -6.5778 2.9293 0.0000 C.3 4 fragment4 0.0998 25 C16 -9.0496 5.5699 0.0000 C.3 4 fragment4 0.0721 26 O8 -7.5433 5.8901 0.0000 O.3 4 fragment4 -0.3934 27 C17 -0.3246 4.0320 0.0000 C.3 4 fragment4 0.0888 28 O9 1.2154 3.9764 0.0000 O.3 4 fragment4 -0.3678 29 C18 -1.3550 2.6098 0.0000 C.3 4 fragment4 0.0387 30 C19 -0.5526 1.4685 0.0000 C.3 4 fragment4 0.0834 31 C20 1.4874 1.6907 0.0000 C.3 4 fragment4 0.0692 32 C21 2.0667 2.9293 0.0000 C.3 4 fragment4 0.0996 33 C22 -0.4052 5.5699 0.0000 C.3 4 fragment4 0.0699 34 O10 1.1012 5.8901 0.0000 O.3 4 fragment4 -0.3935 35 O11 -14.4976 4.6595 0.0000 O.3 3 fragment3 -0.3664 36 O12 -10.0856 0.5719 0.0000 O.3 4 fragment4 -0.3874 37 C23 -6.2194 4.1894 0.0000 C.3 4 fragment4 0.0746 38 C24 -2.7356 1.6830 0.0000 C.3 4 fragment4 0.0547 39 O13 -4.2587 2.8324 0.0000 O.3 4 fragment4 -0.3780 40 N1 -15.6629 0.1209 0.0000 N.3 3 fragment3 -0.0737 41 N2 -7.0764 0.1529 0.0000 N.3 4 fragment4 -0.0754 42 N3 1.5680 0.1529 0.0000 N.3 4 fragment4 -0.0755 43 C25 2.0667 4.4693 0.0000 C.3 4 fragment4 0.0746 44 C26 5.4532 3.8653 0.0000 C.3 4 fragment4 0.0914 45 O14 6.9932 3.8098 0.0000 O.3 4 fragment4 -0.3449 46 C27 4.5338 2.9431 0.0000 C.3 4 fragment4 0.0387 47 C28 5.1697 1.5241 0.0000 C.3 4 fragment4 0.0823 48 C29 7.2652 1.5241 0.0000 C.3 4 fragment4 0.0912 49 C30 7.8444 2.7626 0.0000 C.3 4 fragment4 0.1731 50 C31 5.3726 5.4032 0.0000 C.3 4 fragment4 0.0700 51 O15 6.8789 5.7234 0.0000 O.3 4 fragment4 -0.3935 52 C32 4.4532 1.4052 0.0000 C.3 4 fragment4 0.0547 53 O16 3.2944 3.1278 0.0000 O.3 4 fragment4 -0.3780 54 N4 7.4874 0.0796 0.0000 N.3 4 fragment4 -0.0738 55 C33 8.5179 -1.0648 0.0000 C.2 4 fragment4 0.0386 56 O17 7.4290 -2.1538 0.0000 O.2 4 fragment4 -0.2973 57 C34 9.7147 -2.0340 0.0000 C.3 4 fragment4 0.0095 58 C35 2.6570 -0.9361 0.0000 C.2 4 fragment4 0.0379 59 O18 1.5680 -2.0250 0.0000 O.2 4 fragment4 -0.2975 60 C36 3.6874 -2.0805 0.0000 C.3 4 fragment4 0.0095 61 C37 -5.9875 -0.9361 0.0000 C.2 4 fragment4 0.0379 62 O19 -6.8262 -2.2276 0.0000 O.2 4 fragment4 -0.2975 63 C38 -4.7907 -1.9052 0.0000 C.3 4 fragment4 0.0095 64 C39 -14.5740 -0.9681 0.0000 C.2 3 fragment3 0.0386 65 C40 -13.3772 -1.9372 0.0000 C.3 3 fragment3 0.0095 66 O20 -15.4127 -2.2596 0.0000 O.2 3 fragment3 -0.2973 67 O21 -17.4084 3.2531 0.0000 O.3 3 fragment3 -0.3713 68 C41 -19.1608 0.3950 0.0000 C.3 3 fragment3 0.0941 69 C42 -20.5985 0.9469 0.0000 C.3 3 fragment3 -0.0391 70 C43 -19.0802 -1.1429 0.0000 C.2 3 fragment3 -0.0576 71 O22 -17.7886 -1.9816 0.0000 O.2 3 fragment3 -0.4712 72 O23 -20.2770 -2.1120 0.0000 O.3 3 fragment3 -0.4712 73 O24 -0.2191 3.0081 0.0000 O.3 4 fragment4 -0.3737 74 C44 -2.2493 0.5390 0.0000 C.3 4 fragment4 0.0940 75 C45 -3.6870 1.4242 0.0000 C.3 4 fragment4 -0.0391 76 C46 -2.1687 -0.9989 0.0000 C.2 4 fragment4 -0.0576 77 O25 -0.8771 -1.8377 0.0000 O.2 4 fragment4 -0.4712 78 O26 -3.3655 -1.9681 0.0000 O.3 4 fragment4 -0.4712 79 O27 -19.5619 1.8909 0.0000 O.3 3 fragment3 -0.3874 80 O28 8.8749 3.9070 0.0000 O.3 4 fragment4 -0.3664 81 O29 -9.0762 2.9005 0.0000 O.3 4 fragment4 -0.3884 82 O30 5.4072 2.7087 0.0000 O.3 4 fragment4 -0.3907 83 H1 -8.0309 -8.0555 0.0000 H 1 fragment1 0.0148 84 H2 -7.9883 -9.1679 0.0000 H 1 fragment1 0.0148 85 H3 -10.3512 11.1703 0.0000 H 2 fragment2 0.0265 86 H4 -10.3512 12.2741 0.0000 H 2 fragment2 0.0265 87 H5 -14.3980 9.6276 0.0000 H 2 fragment2 0.2212 88 H6 -18.9418 5.0510 0.0000 H 3 fragment3 0.0657 89 H7 -18.6312 1.5088 0.0000 H 3 fragment3 0.0656 90 H8 -19.4106 2.9940 0.0000 H 3 fragment3 0.0650 91 H9 -14.1344 1.4474 0.0000 H 3 fragment3 0.0550 92 H10 -15.5355 4.8486 0.0000 H 3 fragment3 0.0938 93 H11 -18.9385 6.6491 0.0000 H 3 fragment3 0.0591 94 H12 -17.7264 7.2426 0.0000 H 3 fragment3 0.0591 95 H13 -16.0020 7.6199 0.0000 H 3 fragment3 0.2101 96 H14 -10.5962 4.6522 0.0000 H 4 fragment4 0.0656 97 H15 -8.4849 1.7524 0.0000 H 4 fragment4 0.0656 98 H16 -11.0099 1.5384 0.0000 H 4 fragment4 0.0646 99 H17 -6.1857 0.7128 0.0000 H 4 fragment4 0.0525 100 H18 -8.0766 3.4475 0.0000 H 4 fragment4 0.0645 101 H19 -10.6064 6.3183 0.0000 H 4 fragment4 0.0591 102 H20 -9.6070 7.2619 0.0000 H 4 fragment4 0.0591 103 H21 -7.5870 7.7610 0.0000 H 4 fragment4 0.2101 104 H22 -1.6254 5.2248 0.0000 H 4 fragment4 0.0632 105 H23 -1.2491 0.9769 0.0000 H 4 fragment4 0.0381 106 H24 -2.2704 2.6856 0.0000 H 4 fragment4 0.0625 107 H25 2.8054 1.2213 0.0000 H 4 fragment4 0.0524 108 H26 0.6102 2.5880 0.0000 H 4 fragment4 0.0645 109 H27 -1.6613 6.7979 0.0000 H 4 fragment4 0.0590 110 H28 -0.7152 7.4428 0.0000 H 4 fragment4 0.0590 111 H29 1.1040 7.7402 0.0000 H 4 fragment4 0.2101 112 H30 -12.8580 4.2347 0.0000 H 3 fragment3 0.2133 113 H31 -11.6662 -0.0997 0.0000 H 4 fragment4 0.2106 114 H32 -7.9838 5.0504 0.0000 H 4 fragment4 0.0594 115 H33 -5.1669 5.6922 0.0000 H 4 fragment4 0.0594 116 H34 -1.4179 -0.0081 0.0000 H 4 fragment4 0.0571 117 H35 -3.7806 0.3948 0.0000 H 4 fragment4 0.0571 118 H36 -16.0504 -1.2863 0.0000 H 3 fragment3 0.1316 119 H37 -8.1289 -1.1943 0.0000 H 4 fragment4 0.1315 120 H38 0.4159 0.6101 0.0000 H 4 fragment4 0.1315 121 H39 0.5940 5.2765 0.0000 H 4 fragment4 0.0594 122 H40 1.9904 6.5537 0.0000 H 4 fragment4 0.0594 123 H41 4.5788 5.7582 0.0000 H 4 fragment4 0.0633 124 H42 6.0584 2.0352 0.0000 H 4 fragment4 0.0381 125 H43 3.6214 2.2215 0.0000 H 4 fragment4 0.0623 126 H44 8.8773 0.8565 0.0000 H 4 fragment4 0.0549 127 H45 8.6037 4.6195 0.0000 H 4 fragment4 0.0938 128 H46 4.8753 6.8022 0.0000 H 4 fragment4 0.0590 129 H47 6.1294 7.0021 0.0000 H 4 fragment4 0.0590 130 H48 7.5114 7.3964 0.0000 H 4 fragment4 0.2101 131 H49 5.0940 -0.0536 0.0000 H 4 fragment4 0.0571 132 H50 3.1467 0.2146 0.0000 H 4 fragment4 0.0571 133 H51 6.8407 -1.4897 0.0000 H 4 fragment4 0.1316 134 H52 9.6894 -3.7030 0.0000 H 4 fragment4 0.0324 135 H53 11.1055 -2.9444 0.0000 H 4 fragment4 0.0324 136 H54 11.1322 -1.2078 0.0000 H 4 fragment4 0.0324 137 H55 2.6807 -3.4794 0.0000 H 4 fragment4 0.0324 138 H56 3.8733 -3.8848 0.0000 H 4 fragment4 0.0324 139 H57 4.8008 -3.2642 0.0000 H 4 fragment4 0.0324 140 H58 -5.5712 -3.5011 0.0000 H 4 fragment4 0.0324 141 H59 -3.3226 -3.1471 0.0000 H 4 fragment4 0.0324 142 H60 -3.7041 -1.1143 0.0000 H 4 fragment4 0.0324 143 H61 -13.5617 -3.5683 0.0000 H 3 fragment3 0.0324 144 H62 -12.0221 -2.8710 0.0000 H 3 fragment3 0.0324 145 H63 -12.0168 -1.0622 0.0000 H 3 fragment3 0.0324 146 H64 -20.5209 1.7721 0.0000 H 3 fragment3 0.0585 147 H65 -20.6332 2.7916 0.0000 H 3 fragment3 0.0253 148 H66 -22.3295 0.6165 0.0000 H 3 fragment3 0.0253 149 H67 -21.4497 -0.5303 0.0000 H 3 fragment3 0.0253 150 H68 -1.7810 1.8678 0.0000 H 4 fragment4 0.0585 151 H69 -3.4508 3.3006 0.0000 H 4 fragment4 0.0253 152 H70 -5.2163 2.1144 0.0000 H 4 fragment4 0.0253 153 H71 -5.0537 0.0710 0.0000 H 4 fragment4 0.0253 154 H72 -21.5766 1.8320 0.0000 H 3 fragment3 0.2106 155 H73 10.4089 3.2340 0.0000 H 4 fragment4 0.2133 156 H74 -10.9800 3.0341 0.0000 H 4 fragment4 0.2106 157 H75 6.9953 2.5888 0.0000 H 4 fragment4 0.2105 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 5 6 1 5 6 7 1 6 6 8 2 7 1 9 1 8 5 10 1 9 11 12 1 10 11 13 1 11 13 14 1 12 14 15 1 13 15 16 1 14 12 16 1 15 11 17 1 16 17 18 1 17 19 20 1 18 19 21 1 19 21 22 1 20 22 23 1 21 23 24 1 22 20 24 1 23 19 25 1 24 25 26 1 25 27 28 1 26 27 29 1 27 29 30 1 28 30 31 1 29 31 32 1 30 28 32 1 31 27 33 1 32 33 34 1 33 16 35 1 34 21 36 1 35 24 37 1 36 29 38 1 37 37 39 1 38 39 38 1 39 15 40 1 40 23 41 1 41 31 42 1 42 32 43 1 43 44 45 1 44 44 46 1 45 46 47 1 46 47 48 1 47 48 49 1 48 45 49 1 49 44 50 1 50 50 51 1 51 46 52 1 52 52 53 1 53 53 43 1 54 54 48 1 55 54 55 1 56 55 56 2 57 55 57 1 58 42 58 1 59 58 59 2 60 58 60 1 61 41 61 1 62 61 62 2 63 61 63 1 64 40 64 1 65 64 65 1 66 64 66 2 67 14 67 1 68 67 68 1 69 68 69 1 70 68 70 1 71 70 71 2 72 70 72 1 73 73 74 1 74 74 75 1 75 74 76 1 76 76 77 2 77 76 78 1 78 73 30 1 79 13 79 1 80 49 80 1 81 22 81 1 82 47 82 1 83 1 83 1 84 1 84 1 85 5 85 1 86 5 86 1 87 7 87 1 88 11 88 1 89 13 89 1 90 14 90 1 91 15 91 1 92 16 92 1 93 17 93 1 94 17 94 1 95 18 95 1 96 19 96 1 97 21 97 1 98 22 98 1 99 23 99 1 100 24 100 1 101 25 101 1 102 25 102 1 103 26 103 1 104 27 104 1 105 29 105 1 106 30 106 1 107 31 107 1 108 32 108 1 109 33 109 1 110 33 110 1 111 34 111 1 112 35 112 1 113 36 113 1 114 37 114 1 115 37 115 1 116 38 116 1 117 38 117 1 118 40 118 1 119 41 119 1 120 42 120 1 121 43 121 1 122 43 122 1 123 44 123 1 124 46 124 1 125 47 125 1 126 48 126 1 127 49 127 1 128 50 128 1 129 50 129 1 130 51 130 1 131 52 131 1 132 52 132 1 133 54 133 1 134 57 134 1 135 57 135 1 136 57 136 1 137 60 137 1 138 60 138 1 139 60 139 1 140 63 140 1 141 63 141 1 142 63 142 1 143 65 143 1 144 65 144 1 145 65 145 1 146 68 146 1 147 69 147 1 148 69 148 1 149 69 149 1 150 74 150 1 151 75 151 1 152 75 152 1 153 75 153 1 154 79 154 1 155 80 155 1 156 81 156 1 157 82 157 1 @SUBSTRUCTURE 1 fragment1 1 2 fragment2 5 3 fragment3 11 4 fragment4 19