@MOLECULE FDBD00376 98 101 0 0 0 SMALL USER_CHARGES @ATOM 1 S 11.1237 -0.8513 1.3719 S.2 1 UNK -0.0800 2 S1 7.6673 -0.6382 -0.8408 S.2 1 UNK -0.0770 3 O 1.9705 -0.9444 0.8441 O.3 1 UNK -0.3899 4 O1 4.2013 1.1115 1.5122 O.2 1 UNK -0.2738 5 O2 5.6520 -2.6535 0.4303 O.3 1 UNK -0.4451 6 O3 5.0794 -4.0296 2.1170 O.2 1 UNK -0.2265 7 O4 8.4563 2.7532 1.2366 O.2 1 UNK -0.2526 8 N 3.9304 2.0063 -0.5534 N.am 1 UNK -0.3105 9 N1 3.5204 -3.3684 0.6250 N.am 1 UNK -0.2755 10 N2 6.7731 2.4875 -0.2126 N.am 1 UNK -0.2877 11 N3 8.9779 2.4623 -0.9216 N.am 1 UNK -0.2829 12 N4 12.2098 0.8732 -0.1436 N.ar 1 UNK -0.2471 13 N5 9.6944 -1.9476 -1.4135 N.ar 1 UNK -0.2553 14 C 2.6686 1.3184 -0.7640 C.3 1 UNK 0.0295 15 C1 2.8673 -0.1200 -1.2790 C.3 1 UNK -0.0063 16 C2 3.0558 -1.0709 -0.0795 C.3 1 UNK 0.0756 17 C3 3.2246 -2.5370 -0.5307 C.3 1 UNK 0.0561 18 C4 1.8028 2.1300 -1.7460 C.3 1 UNK -0.0091 19 C5 1.9922 -3.0482 -1.3090 C.3 1 UNK -0.0067 20 C6 5.7969 2.6999 0.8408 C.3 1 UNK 0.1031 21 C7 5.4195 4.1941 0.9377 C.3 1 UNK -0.0197 22 C8 4.5684 1.8645 0.6243 C.2 1 UNK 0.2339 23 C9 1.6997 3.5626 -1.2323 C.ar 1 UNK -0.0456 24 C10 1.0240 -3.8105 -0.4063 C.ar 1 UNK -0.0455 25 C11 6.5669 4.9913 1.5845 C.3 1 UNK -0.0605 26 C12 5.1295 4.7792 -0.4575 C.3 1 UNK -0.0605 27 C13 0.9454 3.8349 -0.0882 C.ar 1 UNK -0.0585 28 C14 2.3602 4.5985 -1.8993 C.ar 1 UNK -0.0585 29 C15 4.7736 -3.3897 1.1231 C.2 1 UNK 0.4009 30 C16 0.9598 -5.2059 -0.4635 C.ar 1 UNK -0.0585 31 C17 0.1968 -3.1167 0.4801 C.ar 1 UNK -0.0585 32 C18 8.0853 2.5749 0.0861 C.2 1 UNK 0.3029 33 C19 0.9055 5.1327 0.4276 C.ar 1 UNK -0.0615 34 C20 2.2940 5.9020 -1.3995 C.ar 1 UNK -0.0615 35 C21 0.0866 -5.9037 0.3752 C.ar 1 UNK -0.0615 36 C22 -0.6724 -3.8134 1.3238 C.ar 1 UNK -0.0615 37 C23 1.5846 6.1648 -0.2245 C.ar 1 UNK -0.0617 38 C24 -0.7257 -5.2085 1.2747 C.ar 1 UNK -0.0617 39 C25 10.3967 2.5633 -0.6227 C.3 1 UNK 0.0585 40 C26 8.4952 2.2681 -2.2776 C.3 1 UNK 0.0050 41 C27 6.9729 -2.6934 0.9868 C.3 1 UNK 0.1266 42 C28 10.9322 1.2897 0.0260 C.ar 1 UNK 0.0660 43 C29 7.9261 -2.1055 -0.0482 C.ar 1 UNK 0.0464 44 C30 12.5279 -0.2631 0.5161 C.ar 1 UNK 0.0812 45 C31 10.1914 0.4371 0.8469 C.ar 1 UNK 0.0002 46 C32 13.9083 -0.9097 0.5021 C.3 1 UNK 0.0021 47 C33 14.5026 -0.8766 -0.9186 C.3 1 UNK -0.0567 48 C34 14.8394 -0.1555 1.4702 C.3 1 UNK -0.0567 49 C35 9.1067 -2.7163 -0.4645 C.ar 1 UNK 0.0412 50 C36 9.0751 -0.7943 -1.7626 C.ar 1 UNK 0.0650 51 H 1.8822 -0.0170 1.1142 H 1 UNK 0.2099 52 H1 4.3149 2.5697 -1.2633 H 1 UNK 0.1490 53 H2 2.8118 -3.9112 1.0404 H 1 UNK 0.1524 54 H3 6.4818 2.2829 -1.1305 H 1 UNK 0.1510 55 H4 2.1711 1.2420 0.1802 H 1 UNK 0.0502 56 H5 3.7341 -0.1587 -1.9051 H 1 UNK 0.0309 57 H6 2.0085 -0.4203 -1.8422 H 1 UNK 0.0309 58 H7 3.9589 -0.7840 0.4175 H 1 UNK 0.0612 59 H8 4.0473 -2.5923 -1.2126 H 1 UNK 0.0528 60 H9 0.8259 1.6978 -1.8078 H 1 UNK 0.0331 61 H10 2.2472 2.1212 -2.7193 H 1 UNK 0.0331 62 H11 2.3226 -3.7002 -2.0904 H 1 UNK 0.0332 63 H12 1.4760 -2.1996 -1.7069 H 1 UNK 0.0332 64 H13 6.2436 2.3967 1.7646 H 1 UNK 0.0598 65 H14 4.5387 4.2711 1.5404 H 1 UNK 0.0318 66 H15 7.4441 4.9102 0.9772 H 1 UNK 0.0233 67 H16 6.7698 4.5978 2.5586 H 1 UNK 0.0233 68 H17 6.2842 6.0200 1.6672 H 1 UNK 0.0233 69 H18 6.0072 4.7049 -1.0649 H 1 UNK 0.0233 70 H19 4.8480 5.8071 -0.3617 H 1 UNK 0.0233 71 H20 4.3318 4.2321 -0.9150 H 1 UNK 0.0233 72 H21 0.4184 3.0783 0.3753 H 1 UNK 0.0620 73 H22 2.8957 4.4011 -2.7591 H 1 UNK 0.0620 74 H23 1.5588 -5.7219 -1.1268 H 1 UNK 0.0620 75 H24 0.2277 -2.0857 0.5120 H 1 UNK 0.0620 76 H25 0.3743 5.3289 1.2904 H 1 UNK 0.0618 77 H26 2.7690 6.6705 -1.8982 H 1 UNK 0.0618 78 H27 0.0417 -6.9337 0.3301 H 1 UNK 0.0618 79 H28 -1.2752 -3.2971 1.9834 H 1 UNK 0.0618 80 H29 1.5624 7.1216 0.1616 H 1 UNK 0.0618 81 H30 -1.3633 -5.7243 1.9011 H 1 UNK 0.0618 82 H31 10.5521 3.3841 0.0459 H 1 UNK 0.0530 83 H32 10.9205 2.7126 -1.5437 H 1 UNK 0.0530 84 H33 7.4262 2.2214 -2.2724 H 1 UNK 0.0429 85 H34 8.8903 1.3541 -2.6694 H 1 UNK 0.0429 86 H35 8.8135 3.0857 -2.8900 H 1 UNK 0.0429 87 H36 7.2475 -3.7047 1.2031 H 1 UNK 0.0755 88 H37 7.0145 -2.1333 1.8975 H 1 UNK 0.0755 89 H38 9.2007 0.5817 1.0970 H 1 UNK 0.0712 90 H39 13.8159 -1.9295 0.8125 H 1 UNK 0.0364 91 H40 14.6001 0.1391 -1.2409 H 1 UNK 0.0236 92 H41 13.8550 -1.4027 -1.5885 H 1 UNK 0.0236 93 H42 15.4655 -1.3431 -0.9134 H 1 UNK 0.0236 94 H43 14.9296 0.8637 1.1570 H 1 UNK 0.0236 95 H44 15.8052 -0.6162 1.4678 H 1 UNK 0.0236 96 H45 14.4302 -0.1901 2.4583 H 1 UNK 0.0236 97 H46 9.4752 -3.6116 -0.1072 H 1 UNK 0.0839 98 H47 9.4075 -0.1233 -2.4727 H 1 UNK 0.0907 @BOND 1 44 1 ar 2 1 45 ar 3 43 2 ar 4 2 50 ar 5 22 4 2 6 5 29 1 7 41 5 1 8 29 6 2 9 32 7 2 10 8 22 am 11 29 9 am 12 10 32 am 13 32 11 am 14 11 39 1 15 11 40 1 16 42 12 ar 17 12 44 ar 18 13 49 ar 19 50 13 ar 20 14 8 1 21 15 14 1 22 14 18 1 23 16 3 1 24 16 15 1 25 17 16 1 26 9 17 1 27 17 19 1 28 18 23 1 29 19 24 1 30 20 10 1 31 20 21 1 32 22 20 1 33 21 25 1 34 21 26 1 35 23 27 ar 36 23 28 ar 37 24 30 ar 38 24 31 ar 39 27 33 ar 40 28 34 ar 41 30 35 ar 42 31 36 ar 43 33 37 ar 44 34 37 ar 45 35 38 ar 46 36 38 ar 47 39 42 1 48 41 43 1 49 42 45 ar 50 43 49 ar 51 44 46 1 52 46 47 1 53 46 48 1 54 3 51 1 55 8 52 1 56 9 53 1 57 10 54 1 58 14 55 1 59 15 56 1 60 15 57 1 61 16 58 1 62 17 59 1 63 18 60 1 64 18 61 1 65 19 62 1 66 19 63 1 67 20 64 1 68 21 65 1 69 25 66 1 70 25 67 1 71 25 68 1 72 26 69 1 73 26 70 1 74 26 71 1 75 27 72 1 76 28 73 1 77 30 74 1 78 31 75 1 79 33 76 1 80 34 77 1 81 35 78 1 82 36 79 1 83 37 80 1 84 38 81 1 85 39 82 1 86 39 83 1 87 40 84 1 88 40 85 1 89 40 86 1 90 41 87 1 91 41 88 1 92 45 89 1 93 46 90 1 94 47 91 1 95 47 92 1 96 47 93 1 97 48 94 1 98 48 95 1 99 48 96 1 100 49 97 1 101 50 98 1