@MOLECULE FDBD01381 181 187 0 0 0 SMALL USER_CHARGES @ATOM 1 S 7.5683 -3.1361 3.2496 S.2 1 UNK -0.1015 2 O 8.1669 -8.2728 1.3492 O.2 1 UNK -0.2735 3 O1 8.3880 -11.1567 0.7665 O.2 1 UNK -0.2738 4 O2 8.7451 -5.5024 1.4566 O.2 1 UNK -0.2734 5 O3 4.4081 -13.2205 -1.2409 O.co2 1 UNK -0.5479 6 O4 4.0222 -13.2290 0.9494 O.co2 1 UNK -0.5479 7 O5 12.3640 -3.0048 0.2510 O.3 1 UNK -0.3927 8 O6 10.0415 -1.4271 -0.6900 O.2 1 UNK -0.2738 9 O7 11.2384 4.4651 -3.1434 O.3 1 UNK -0.3902 10 O8 8.8642 7.2261 0.6882 O.2 1 UNK -0.2735 11 O9 7.3290 8.9472 -1.1767 O.2 1 UNK -0.2735 12 O10 8.1324 5.1219 -1.5219 O.2 1 UNK -0.2738 13 O11 5.9299 0.9515 -0.0933 O.2 1 UNK -0.2741 14 O12 5.2463 12.2171 1.6967 O.2 1 UNK -0.2696 15 N 9.1977 -8.9687 -0.5223 N.am 1 UNK -0.2851 16 N1 10.6881 -6.3492 0.6736 N.am 1 UNK -0.2837 17 N2 6.5640 -11.5208 -0.5229 N.am 1 UNK -0.3058 18 N3 9.0092 -3.0799 0.4654 N.am 1 UNK -0.3005 19 N4 10.3706 6.2537 -0.6788 N.am 1 UNK -0.2859 20 N5 9.2017 9.7180 -0.1739 N.am 1 UNK -0.2884 21 N6 9.8606 -14.1030 1.4353 N.pl3 1 UNK -0.1138 22 N7 8.0842 0.3422 -0.4513 N.am 1 UNK -0.3024 23 N8 8.5109 3.1145 -0.5476 N.am 1 UNK -0.3052 24 N9 5.6759 10.4802 0.3085 N.am 1 UNK -0.2994 25 N10 11.2064 -12.3255 1.2511 N.pl3 1 UNK -0.2893 26 N11 10.2950 -13.2147 -0.6001 N.pl3 1 UNK -0.2893 27 N12 8.2756 15.6676 0.1604 N.pl3 1 UNK -0.1138 28 N13 2.7109 11.5619 2.2045 N.4 1 UNK 0.2274 29 N14 -0.6495 9.6442 -1.3276 N.pl3 1 UNK -0.1138 30 N15 7.8460 17.6727 1.0642 N.pl3 1 UNK -0.2893 31 N16 6.3432 16.7433 -0.3212 N.pl3 1 UNK -0.2893 32 N17 -2.1547 8.0594 -1.8273 N.pl3 1 UNK -0.2893 33 N18 -0.0851 7.9234 -2.6875 N.pl3 1 UNK -0.2893 34 C 9.6976 -9.2816 -2.7130 C.3 1 UNK -0.0202 35 C1 10.3895 -9.0740 -1.3455 C.3 1 UNK 0.0297 36 C2 8.4386 -10.1132 -2.3976 C.3 1 UNK -0.0212 37 C3 7.9951 -9.6301 -1.0003 C.3 1 UNK 0.1028 38 C4 10.6028 -9.9517 -3.7685 C.3 1 UNK -0.0485 39 C5 11.1460 -10.3384 -0.8851 C.3 1 UNK -0.0340 40 C6 11.2548 -11.2318 -3.2132 C.3 1 UNK -0.0527 41 C7 12.0953 -10.8582 -1.9793 C.3 1 UNK -0.0514 42 C8 9.1810 -8.3292 0.6727 C.2 1 UNK 0.2373 43 C9 7.6704 -10.8392 -0.1687 C.2 1 UNK 0.2341 44 C10 10.4035 -7.6595 1.2429 C.3 1 UNK 0.1067 45 C11 11.6239 -8.5926 1.4002 C.3 1 UNK -0.0001 46 C12 11.9212 -6.0764 -0.0449 C.3 1 UNK 0.0408 47 C13 12.9239 -7.7971 1.5035 C.ar 1 UNK -0.0405 48 C14 6.2144 -12.7192 0.2168 C.3 1 UNK 0.0627 49 C15 13.0743 -6.5970 0.8028 C.ar 1 UNK -0.0268 50 C16 9.8025 -5.3455 0.8667 C.2 1 UNK 0.2391 51 C17 7.1397 -13.8687 -0.2225 C.3 1 UNK -0.0263 52 C18 13.9681 -8.2702 2.3021 C.ar 1 UNK -0.0582 53 C19 10.1441 -3.9775 0.3377 C.3 1 UNK 0.1228 54 C20 14.2685 -5.8773 0.8849 C.ar 1 UNK -0.0568 55 C21 4.7817 -13.0838 -0.0450 C.2 1 UNK 0.0619 56 C22 7.5373 -14.7070 1.0049 C.3 1 UNK -0.0166 57 C23 15.1606 -7.5475 2.3926 C.ar 1 UNK -0.0615 58 C24 15.3123 -6.3537 1.6821 C.ar 1 UNK -0.0614 59 C25 11.3308 -3.4192 1.1478 C.3 1 UNK 0.0711 60 C26 9.0103 -15.1293 0.8599 C.3 1 UNK 0.1048 61 C27 9.0806 -1.8413 -0.0611 C.2 1 UNK 0.2343 62 C28 10.0389 8.6836 -0.7469 C.3 1 UNK 0.1025 63 C29 10.0759 4.9246 -0.1835 C.3 1 UNK 0.1047 64 C30 7.8880 -0.9557 0.1704 C.3 1 UNK 0.1038 65 C31 11.4464 9.1075 -0.2822 C.3 1 UNK -0.0243 66 C32 11.2714 4.1323 -0.7469 C.3 1 UNK 0.0018 67 C33 11.3735 6.4087 -1.7121 C.3 1 UNK 0.0416 68 C34 11.8242 4.9516 -1.9333 C.3 1 UNK 0.0731 69 C35 11.2806 10.2658 0.7264 C.3 1 UNK -0.0350 70 C36 9.7116 7.3245 -0.1853 C.2 1 UNK 0.2368 71 C37 9.8028 10.7021 0.7013 C.3 1 UNK 0.0156 72 C38 7.6736 -0.7677 1.6852 C.3 1 UNK 0.0056 73 C39 7.8812 9.7627 -0.4553 C.2 1 UNK 0.2365 74 C40 8.8154 4.3991 -0.8135 C.2 1 UNK 0.2341 75 C41 7.0677 10.8676 0.1601 C.3 1 UNK 0.0999 76 C42 10.4491 -13.2220 0.6916 C.cat 1 UNK 0.3765 77 C43 7.0479 1.2012 -0.5149 C.2 1 UNK 0.2308 78 C44 7.2012 12.1410 -0.6953 C.3 1 UNK -0.0230 79 C45 7.3202 2.5364 -1.1431 C.3 1 UNK 0.0882 80 C46 6.8895 -1.9536 2.2356 C.ar 1 UNK -0.0080 81 C47 7.7549 13.2828 0.1754 C.3 1 UNK -0.0165 82 C48 5.5405 -2.1799 1.9563 C.ar 1 UNK -0.0515 83 C49 4.8728 11.2211 1.0973 C.2 1 UNK 0.2617 84 C50 7.9135 14.5471 -0.6881 C.3 1 UNK 0.1048 85 C51 3.4491 10.7557 1.2200 C.3 1 UNK 0.0533 86 C52 5.0933 -3.3489 2.5914 C.ar 1 UNK -0.0545 87 C53 6.1087 -3.9674 3.3307 C.ar 1 UNK -0.0241 88 C54 2.7499 10.8368 -0.1500 C.3 1 UNK 0.0019 89 C55 1.3717 10.1557 -0.0629 C.3 1 UNK -0.0131 90 C56 0.6773 10.2229 -1.4349 C.3 1 UNK 0.1049 91 C57 7.4868 16.6873 0.2960 C.cat 1 UNK 0.3765 92 C58 -0.9554 8.5462 -1.9481 C.cat 1 UNK 0.3765 93 H 13.1116 -2.6532 0.7593 H 1 UNK 0.2095 94 H1 11.5166 3.5477 -3.2913 H 1 UNK 0.2098 95 H2 6.0026 -11.2115 -1.2702 H 1 UNK 0.1494 96 H3 8.1942 -3.3740 0.9329 H 1 UNK 0.1496 97 H4 8.9621 0.5909 -0.8211 H 1 UNK 0.1495 98 H5 9.0870 2.5759 0.0416 H 1 UNK 0.1492 99 H6 5.3246 9.6887 -0.1598 H 1 UNK 0.1496 100 H7 11.3282 -12.3242 2.2280 H 1 UNK 0.2546 101 H8 11.6581 -11.6479 0.6978 H 1 UNK 0.2546 102 H9 9.7232 -13.8902 -1.0315 H 1 UNK 0.2546 103 H10 10.7502 -12.5337 -1.1463 H 1 UNK 0.2546 104 H11 3.1779 11.5048 3.1095 H 1 UNK 0.2002 105 H12 1.7588 11.2060 2.2901 H 1 UNK 0.2002 106 H13 2.6841 12.5339 1.8965 H 1 UNK 0.2002 107 H14 8.7096 17.6398 1.5357 H 1 UNK 0.2546 108 H15 7.2544 18.4518 1.1745 H 1 UNK 0.2546 109 H16 6.0622 16.0022 -0.9051 H 1 UNK 0.2546 110 H17 5.7587 17.5268 -0.2044 H 1 UNK 0.2546 111 H18 -2.8205 8.5234 -1.2699 H 1 UNK 0.2546 112 H19 -2.3972 7.2267 -2.2932 H 1 UNK 0.2546 113 H20 0.8257 8.2841 -2.7852 H 1 UNK 0.2546 114 H21 -0.3372 7.0913 -3.1494 H 1 UNK 0.2546 115 H22 9.4549 -8.3430 -3.1659 H 1 UNK 0.0319 116 H23 11.0977 -8.2721 -1.3281 H 1 UNK 0.0503 117 H24 8.6700 -11.1578 -2.3806 H 1 UNK 0.0291 118 H25 7.6725 -9.9861 -3.1337 H 1 UNK 0.0291 119 H26 7.1339 -8.9954 -0.9782 H 1 UNK 0.0597 120 H27 11.3716 -9.2649 -4.0553 H 1 UNK 0.0269 121 H28 9.9998 -10.2176 -4.6115 H 1 UNK 0.0269 122 H29 10.4349 -11.1026 -0.6501 H 1 UNK 0.0283 123 H30 11.7312 -10.0850 -0.0259 H 1 UNK 0.0283 124 H31 11.8846 -11.6687 -3.9597 H 1 UNK 0.0265 125 H32 10.4992 -11.9387 -2.9408 H 1 UNK 0.0265 126 H33 12.6188 -11.7210 -1.6237 H 1 UNK 0.0266 127 H34 12.8097 -10.1039 -2.2354 H 1 UNK 0.0266 128 H35 10.1399 -7.4330 2.2549 H 1 UNK 0.0600 129 H36 11.6787 -9.2404 0.5503 H 1 UNK 0.0336 130 H37 11.5022 -9.1574 2.3008 H 1 UNK 0.0336 131 H38 12.0282 -5.0229 -0.1986 H 1 UNK 0.0514 132 H39 11.9122 -6.5559 -1.0014 H 1 UNK 0.0514 133 H40 6.3359 -12.5423 1.2651 H 1 UNK 0.0560 134 H41 8.0194 -13.4639 -0.6777 H 1 UNK 0.0288 135 H42 6.6263 -14.4897 -0.9265 H 1 UNK 0.0288 136 H43 13.8587 -9.1532 2.8250 H 1 UNK 0.0620 137 H44 10.4000 -4.0545 -0.6984 H 1 UNK 0.0618 138 H45 14.3795 -4.9966 0.3585 H 1 UNK 0.0621 139 H46 6.9175 -15.5773 1.0623 H 1 UNK 0.0297 140 H47 7.4104 -14.1295 1.8967 H 1 UNK 0.0297 141 H48 15.9305 -7.8959 2.9850 H 1 UNK 0.0618 142 H49 16.1956 -5.8239 1.7463 H 1 UNK 0.0618 143 H50 11.0044 -2.5816 1.7281 H 1 UNK 0.0580 144 H51 11.7072 -4.1789 1.8006 H 1 UNK 0.0580 145 H52 9.1693 -16.0547 1.3729 H 1 UNK 0.0693 146 H53 9.2480 -15.2536 -0.1759 H 1 UNK 0.0693 147 H54 9.9221 8.5976 -1.8070 H 1 UNK 0.0597 148 H55 9.9430 4.8739 0.8770 H 1 UNK 0.0597 149 H56 7.0285 -1.4202 -0.2660 H 1 UNK 0.0598 150 H57 12.0237 9.4352 -1.1214 H 1 UNK 0.0288 151 H58 11.9537 8.2834 0.1745 H 1 UNK 0.0288 152 H59 10.9504 3.1681 -1.0819 H 1 UNK 0.0313 153 H60 12.0216 3.9822 0.0011 H 1 UNK 0.0313 154 H61 12.1850 7.0214 -1.3789 H 1 UNK 0.0490 155 H62 11.0136 6.8906 -2.5971 H 1 UNK 0.0490 156 H63 12.8895 4.8766 -1.9991 H 1 UNK 0.0610 157 H64 11.9074 11.0861 0.4453 H 1 UNK 0.0281 158 H65 11.5609 9.9494 1.7093 H 1 UNK 0.0281 159 H66 9.3716 10.6644 1.6798 H 1 UNK 0.0465 160 H67 9.6607 11.7101 0.3718 H 1 UNK 0.0465 161 H68 7.1254 0.1346 1.8591 H 1 UNK 0.0341 162 H69 8.6224 -0.7072 2.1761 H 1 UNK 0.0341 163 H70 7.4440 11.0662 1.1418 H 1 UNK 0.0595 164 H71 6.2408 12.4168 -1.0780 H 1 UNK 0.0289 165 H72 7.8684 11.9565 -1.5112 H 1 UNK 0.0289 166 H73 7.4713 2.4120 -2.1950 H 1 UNK 0.0558 167 H74 6.4862 3.1861 -0.9783 H 1 UNK 0.0558 168 H75 8.7068 12.9998 0.5736 H 1 UNK 0.0298 169 H76 7.0791 13.4804 0.9811 H 1 UNK 0.0298 170 H77 4.9532 -1.5716 1.3646 H 1 UNK 0.0626 171 H78 8.6811 14.3881 -1.4164 H 1 UNK 0.0693 172 H79 6.9899 14.7588 -1.1852 H 1 UNK 0.0693 173 H80 3.4585 9.7401 1.5568 H 1 UNK 0.0948 174 H81 4.1291 -3.7102 2.5216 H 1 UNK 0.0623 175 H82 5.9759 -4.8389 3.8672 H 1 UNK 0.0693 176 H83 3.3475 10.3401 -0.8856 H 1 UNK 0.0326 177 H84 2.6243 11.8628 -0.4266 H 1 UNK 0.0326 178 H85 0.7709 10.6587 0.6657 H 1 UNK 0.0299 179 H86 1.4976 9.1323 0.2229 H 1 UNK 0.0299 180 H87 0.5984 11.2435 -1.7464 H 1 UNK 0.0693 181 H88 1.2504 9.6768 -2.1548 H 1 UNK 0.0693 @BOND 1 80 1 ar 2 1 87 ar 3 42 2 2 4 43 3 2 5 50 4 2 6 55 5 ar 7 55 6 ar 8 59 7 1 9 61 8 2 10 70 10 2 11 73 11 2 12 74 12 2 13 77 13 2 14 83 14 2 15 15 35 1 16 15 37 1 17 42 15 am 18 16 44 1 19 16 46 1 20 50 16 am 21 43 17 am 22 61 18 am 23 19 63 1 24 19 67 1 25 70 19 am 26 20 62 1 27 20 71 1 28 73 20 am 29 60 21 1 30 21 76 2 31 77 22 am 32 74 23 am 33 23 79 1 34 24 75 1 35 83 24 am 36 76 25 1 37 76 26 1 38 84 27 1 39 27 91 2 40 90 29 1 41 29 92 2 42 91 30 1 43 91 31 1 44 92 32 1 45 92 33 1 46 35 34 1 47 36 34 1 48 34 38 1 49 35 39 1 50 37 36 1 51 37 43 1 52 38 40 1 53 39 41 1 54 41 40 1 55 44 42 1 56 44 45 1 57 45 47 1 58 46 49 1 59 49 47 ar 60 47 52 ar 61 17 48 1 62 48 51 1 63 48 55 1 64 49 54 ar 65 51 56 1 66 52 57 ar 67 18 53 1 68 53 50 1 69 53 59 1 70 54 58 ar 71 56 60 1 72 58 57 ar 73 62 65 1 74 62 70 1 75 63 66 1 76 63 74 1 77 22 64 1 78 64 61 1 79 64 72 1 80 69 65 1 81 68 66 1 82 67 68 1 83 68 9 1 84 71 69 1 85 72 80 1 86 75 73 1 87 75 78 1 88 79 77 1 89 78 81 1 90 80 82 ar 91 81 84 1 92 82 86 ar 93 85 28 1 94 85 83 1 95 88 85 1 96 86 87 ar 97 89 88 1 98 89 90 1 99 7 93 1 100 9 94 1 101 17 95 1 102 18 96 1 103 22 97 1 104 23 98 1 105 24 99 1 106 25 100 1 107 25 101 1 108 26 102 1 109 26 103 1 110 28 104 1 111 28 105 1 112 28 106 1 113 30 107 1 114 30 108 1 115 31 109 1 116 31 110 1 117 32 111 1 118 32 112 1 119 33 113 1 120 33 114 1 121 34 115 1 122 35 116 1 123 36 117 1 124 36 118 1 125 37 119 1 126 38 120 1 127 38 121 1 128 39 122 1 129 39 123 1 130 40 124 1 131 40 125 1 132 41 126 1 133 41 127 1 134 44 128 1 135 45 129 1 136 45 130 1 137 46 131 1 138 46 132 1 139 48 133 1 140 51 134 1 141 51 135 1 142 52 136 1 143 53 137 1 144 54 138 1 145 56 139 1 146 56 140 1 147 57 141 1 148 58 142 1 149 59 143 1 150 59 144 1 151 60 145 1 152 60 146 1 153 62 147 1 154 63 148 1 155 64 149 1 156 65 150 1 157 65 151 1 158 66 152 1 159 66 153 1 160 67 154 1 161 67 155 1 162 68 156 1 163 69 157 1 164 69 158 1 165 71 159 1 166 71 160 1 167 72 161 1 168 72 162 1 169 75 163 1 170 78 164 1 171 78 165 1 172 79 166 1 173 79 167 1 174 81 168 1 175 81 169 1 176 82 170 1 177 84 171 1 178 84 172 1 179 85 173 1 180 86 174 1 181 87 175 1 182 88 176 1 183 88 177 1 184 89 178 1 185 89 179 1 186 90 180 1 187 90 181 1