@MOLECULE 121225235 135 141 1 SMALL USER_CHARGES @ATOM 1 S1 8.6932 -8.7231 -0.8490 S.3 1 noname -0.1632 2 S2 6.9059 0.7446 0.4230 S.3 1 noname -0.1546 3 S3 6.5732 1.1599 -4.1202 S.3 1 noname -0.1497 4 S4 2.9078 8.2884 -3.2531 S.3 1 noname -0.1468 5 O1 5.5765 -4.6487 4.1187 O.3 1 noname -0.3911 6 O2 11.4946 -4.5585 -1.2104 O.3 1 noname -0.3030 7 O3 7.3658 -6.6225 1.0057 O.2 1 noname -0.2892 8 O4 6.8249 -2.4492 3.6517 O.2 1 noname -0.2835 9 O5 11.2099 -1.0076 -2.9004 O.2 1 noname -0.2823 10 O6 7.4443 4.7685 1.6557 O.3 1 noname -0.3323 11 O7 7.8361 5.4435 -2.5697 O.2 1 noname -0.2838 12 O8 14.2276 2.1035 -1.6707 O.2 1 noname -0.2811 13 O9 2.9438 10.6972 0.7060 O.2 1 noname -0.2800 14 O10 4.7617 6.3453 0.7389 O.2 1 noname -0.2871 15 O11 12.7270 6.3966 -3.1686 O.2 1 noname -0.2870 16 O12 17.1044 7.3774 -4.8427 O.2 1 noname -0.2870 17 O13 15.6039 11.6705 -6.3406 O.2 1 noname -0.2869 18 O14 20.0629 12.5963 -8.0321 O.3 1 noname -0.2151 19 O15 18.9086 14.5235 -8.1933 O.2 1 noname -0.2542 20 N1 9.4369 -5.7239 0.9847 N.3 1 noname -0.0655 21 N2 7.5406 -3.7053 1.8850 N.3 1 noname -0.0577 22 N3 9.4435 -3.7041 -1.4084 N.2 1 noname -0.1533 23 N4 8.5189 -0.7302 1.6079 N.2 1 noname -0.1852 24 N5 8.9902 -0.7341 -2.4908 N.3 1 noname -0.0616 25 N6 10.9643 2.9642 -0.4995 N.2 1 noname -0.1838 26 N7 5.6545 5.7302 -3.1226 N.3 1 noname -0.0610 27 N8 7.9526 2.8032 -2.8119 N.2 1 noname -0.1822 28 N9 8.8031 4.7997 -0.0743 N.2 1 noname -0.1738 29 N10 4.3478 8.3863 -1.2368 N.2 1 noname -0.1813 30 N11 13.1511 4.0609 -1.8779 N.3 1 noname 0.0404 31 N12 6.6388 7.4292 1.3420 N.3 1 noname 0.0337 32 N13 3.2236 8.5789 1.4921 N.3 1 noname 0.0412 33 N14 14.7863 6.2409 -4.0451 N.3 1 noname 0.0362 34 N15 16.0280 9.3348 -5.0499 N.3 1 noname 0.0362 35 N16 17.6631 11.5149 -7.2171 N.3 1 noname 0.0417 36 C1 7.6062 -4.9892 2.5960 C.3 1 noname 0.1138 37 C2 6.2186 -5.5519 3.2470 C.3 1 noname 0.0755 38 C3 9.7890 -6.0663 -0.3640 C.3 1 noname 0.0881 39 C4 8.2016 -5.8451 1.5125 C.2 1 noname 0.0506 40 C5 8.7831 -6.9089 -1.2126 C.3 1 noname 0.0167 41 C6 6.4295 -6.8732 4.0240 C.3 1 noname -0.0369 42 C7 10.1798 -4.7821 -1.0092 C.2 1 noname 0.1239 43 C8 7.2011 -2.5301 2.4630 C.2 1 noname 0.0498 44 C9 7.3099 -1.3317 1.7741 C.2 1 noname 0.0793 45 C10 10.3141 -2.7831 -1.8846 C.2 1 noname 0.1066 46 C11 11.5837 -3.3377 -1.7358 C.2 1 noname 0.1203 47 C12 6.2232 -0.6581 1.2154 C.2 1 noname 0.0859 48 C13 8.0968 -9.3154 0.7852 C.3 1 noname -0.0183 49 C14 10.1394 -1.4882 -2.4357 C.2 1 noname 0.0557 50 C15 8.5698 0.4317 0.9047 C.2 1 noname 0.0965 51 C16 9.7519 1.1408 0.5030 C.2 1 noname 0.0434 52 C17 9.8397 2.5274 0.1388 C.2 1 noname 0.0705 53 C18 9.1181 0.6269 -2.9171 C.3 1 noname 0.0552 54 C19 10.9450 0.3785 0.3813 C.2 1 noname 0.0122 55 C20 5.6420 7.1822 -3.0357 C.3 1 noname 0.0636 56 C21 7.9993 1.5017 -3.1678 C.2 1 noname 0.0912 57 C22 8.9226 3.5681 0.4794 C.2 1 noname 0.0856 58 C23 12.1009 0.8935 -0.2329 C.2 1 noname 0.0268 59 C24 12.0687 2.2081 -0.7310 C.2 1 noname 0.0615 60 C25 4.4321 7.8639 -2.4842 C.2 1 noname 0.0926 61 C26 6.8481 3.5213 -3.1899 C.2 1 noname 0.0806 62 C27 6.1767 7.8450 -4.3180 C.3 1 noname -0.0427 63 C28 6.7622 4.9163 -2.9325 C.2 1 noname 0.0487 64 C29 8.0692 3.5814 1.5754 C.2 1 noname 0.0810 65 C30 5.8964 2.7622 -3.8927 C.2 1 noname 0.0939 66 C31 7.9010 5.5247 0.6386 C.2 1 noname 0.1249 67 C32 13.2068 2.7913 -1.4528 C.2 1 noname 0.0662 68 C33 3.2133 9.0290 -0.8506 C.2 1 noname 0.0812 69 C34 2.2511 9.1357 -1.8622 C.2 1 noname 0.0960 70 C35 7.4911 6.8375 0.4888 C.2 1 noname -0.0041 71 C36 3.0781 9.4715 0.4746 C.2 1 noname 0.0710 72 C37 4.4250 8.2233 1.9781 C.2 1 noname -0.0114 73 C38 5.2699 7.2968 1.3575 C.2 1 noname 0.0433 74 C39 13.8043 4.4202 -2.9551 C.2 1 noname -0.0114 75 C40 8.0398 7.5997 -0.4595 C.2 1 noname -0.0341 76 C41 13.7477 5.7087 -3.3865 C.2 1 noname 0.0439 77 C42 4.8641 8.9006 3.0285 C.2 1 noname -0.0297 78 C43 14.5226 3.5249 -3.6269 C.2 1 noname -0.0297 79 C44 15.0296 7.5251 -3.9564 C.2 1 noname -0.0120 80 C45 16.0837 8.0652 -4.6248 C.2 1 noname 0.0438 81 C46 14.2459 8.3006 -3.2125 C.2 1 noname -0.0298 82 C47 16.6811 9.6941 -6.1271 C.2 1 noname -0.0119 83 C48 16.6246 10.9827 -6.5585 C.2 1 noname 0.0447 84 C49 17.3995 8.7988 -6.7989 C.2 1 noname -0.0298 85 C50 17.9065 12.7990 -7.1283 C.2 1 noname 0.0127 86 C51 18.9605 13.3391 -7.7968 C.2 1 noname 0.0950 87 C52 17.1228 13.5745 -6.3845 C.2 1 noname -0.0212 88 H1 8.3752 -4.8957 3.3853 H 1 noname 0.0594 89 H2 5.5124 -5.7156 2.4217 H 1 noname 0.0619 90 H3 10.6893 -6.6841 -0.3023 H 1 noname 0.0567 91 H4 10.1233 -5.2905 1.5201 H 1 noname 0.1319 92 H5 7.7444 -3.6917 0.9296 H 1 noname 0.1323 93 H6 7.7872 -6.4728 -1.1342 H 1 noname 0.0401 94 H7 9.1352 -6.8428 -2.2421 H 1 noname 0.0401 95 H8 6.9256 -7.5986 3.3792 H 1 noname 0.0257 96 H9 5.4634 -7.2677 4.3388 H 1 noname 0.0257 97 H10 7.0481 -6.6840 4.9013 H 1 noname 0.0257 98 H11 4.7564 -5.0574 4.4663 H 1 noname 0.2105 99 H12 12.4676 -2.8914 -1.9820 H 1 noname 0.0926 100 H13 5.2420 -0.9305 1.2323 H 1 noname 0.0764 101 H14 8.1167 -10.4050 0.8061 H 1 noname 0.0343 102 H15 7.0767 -8.9674 0.9476 H 1 noname 0.0343 103 H16 8.7433 -8.9250 1.5711 H 1 noname 0.0343 104 H17 8.1259 -1.0884 -2.2151 H 1 noname 0.1318 105 H18 9.8167 0.6820 -3.7519 H 1 noname 0.0508 106 H19 9.7566 1.1286 -2.1900 H 1 noname 0.0508 107 H20 10.9860 -0.5892 0.7123 H 1 noname 0.0631 108 H21 6.3979 7.4504 -2.3362 H 1 noname 0.0542 109 H22 12.9363 0.3021 -0.3233 H 1 noname 0.0647 110 H23 4.8264 5.2949 -3.3576 H 1 noname 0.1321 111 H24 6.1480 8.9289 -4.2059 H 1 noname 0.0251 112 H25 5.5567 7.5508 -5.1648 H 1 noname 0.0251 113 H26 7.2041 7.5247 -4.4913 H 1 noname 0.0251 114 H27 7.9501 2.8331 2.2510 H 1 noname 0.0925 115 H28 4.9912 3.0516 -4.2210 H 1 noname 0.0764 116 H29 1.3316 9.5692 -1.8064 H 1 noname 0.0764 117 H30 12.6272 4.7138 -1.3879 H 1 noname 0.1376 118 H31 7.0216 8.0498 1.9739 H 1 noname 0.1376 119 H32 2.4211 8.1293 1.8058 H 1 noname 0.1376 120 H33 8.6733 7.2029 -1.1086 H 1 noname 0.0556 121 H34 7.8134 8.5619 -0.5138 H 1 noname 0.0556 122 H35 5.7431 8.6805 3.4272 H 1 noname 0.0556 123 H36 4.3133 9.6269 3.4148 H 1 noname 0.0556 124 H37 15.0162 3.7965 -4.4410 H 1 noname 0.0556 125 H38 14.5638 2.5869 -3.3129 H 1 noname 0.0556 126 H39 15.3579 5.6753 -4.5876 H 1 noname 0.1376 127 H40 13.4787 7.9074 -2.7259 H 1 noname 0.0556 128 H41 14.4299 9.2710 -3.1454 H 1 noname 0.0556 129 H42 15.5041 9.9878 -4.5599 H 1 noname 0.1376 130 H43 17.8930 9.0704 -7.6130 H 1 noname 0.0556 131 H44 17.4406 7.8609 -6.4849 H 1 noname 0.0556 132 H45 18.2347 10.9493 -7.7596 H 1 noname 0.1376 133 H46 16.3555 13.1813 -5.8979 H 1 noname 0.0556 134 H47 17.3067 14.5449 -6.3174 H 1 noname 0.0556 135 H48 20.6079 12.7668 -8.8286 H 1 noname 0.2217 @BOND 1 1 40 1 2 1 48 1 3 2 47 1 4 2 50 1 5 3 56 1 6 3 65 1 7 4 60 1 8 4 69 1 9 37 5 1 10 5 98 1 11 6 42 1 12 6 46 1 13 7 39 2 14 8 43 2 15 9 49 2 16 10 64 1 17 10 66 1 18 11 63 2 19 12 67 2 20 13 71 2 21 14 73 2 22 15 76 2 23 16 80 2 24 17 83 2 25 18 86 1 26 18 135 1 27 19 86 2 28 20 38 1 29 20 39 1 30 20 91 1 31 21 36 1 32 21 43 1 33 21 92 1 34 22 42 2 35 22 45 1 36 23 44 1 37 23 50 2 38 24 49 1 39 24 53 1 40 24 104 1 41 25 52 1 42 25 59 2 43 26 55 1 44 26 63 1 45 26 110 1 46 27 56 2 47 27 61 1 48 28 57 1 49 28 66 2 50 29 60 2 51 29 68 1 52 30 67 1 53 30 74 1 54 30 117 1 55 31 70 1 56 31 73 1 57 31 118 1 58 32 71 1 59 32 72 1 60 32 119 1 61 33 76 1 62 33 79 1 63 33 126 1 64 34 80 1 65 34 82 1 66 34 129 1 67 35 83 1 68 35 85 1 69 35 132 1 70 36 37 1 71 36 39 1 72 36 88 1 73 37 41 1 74 37 89 1 75 38 40 1 76 38 42 1 77 38 90 1 78 40 93 1 79 40 94 1 80 41 95 1 81 41 96 1 82 41 97 1 83 43 44 1 84 44 47 2 85 45 46 2 86 45 49 1 87 46 99 1 88 47 100 1 89 48 101 1 90 48 102 1 91 48 103 1 92 50 51 1 93 51 52 2 94 51 54 1 95 52 57 1 96 53 56 1 97 53 105 1 98 53 106 1 99 54 58 2 100 54 107 1 101 55 60 1 102 55 62 1 103 55 108 1 104 57 64 2 105 58 59 1 106 58 109 1 107 59 67 1 108 61 63 1 109 61 65 2 110 62 111 1 111 62 112 1 112 62 113 1 113 64 114 1 114 65 115 1 115 66 70 1 116 68 69 2 117 68 71 1 118 69 116 1 119 70 75 2 120 72 73 1 121 72 77 2 122 74 76 1 123 74 78 2 124 75 120 1 125 75 121 1 126 77 122 1 127 77 123 1 128 78 124 1 129 78 125 1 130 79 80 1 131 79 81 2 132 81 127 1 133 81 128 1 134 82 83 1 135 82 84 2 136 84 130 1 137 84 131 1 138 85 86 1 139 85 87 2 140 87 133 1 141 87 134 1 @SUBSTRUCTURE 1 noname 1