@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4011 80 85 1 SMALL USER_CHARGES @ATOM 1 S1 1.9705 -0.6267 1.5224 S.3 1 noname -0.0618 2 S2 1.8395 -2.3895 2.5984 S.3 1 noname -0.0618 3 C1 0.3306 -0.1116 1.3165 C.2 1 noname -0.0611 4 C2 2.2564 -1.8685 4.1954 C.2 1 noname -0.0611 5 N1 -0.7433 -0.9205 1.3065 N.3 1 noname -0.0419 6 C3 -0.0833 1.2092 1.1396 C.2 1 noname 0.0026 7 N2 2.6813 -0.6315 4.5124 N.3 1 noname -0.0419 8 C4 2.1944 -2.6444 5.3543 C.2 1 noname 0.0026 9 C5 -1.8433 -0.1795 1.1106 C.2 1 noname -0.0744 10 C6 -1.4663 1.1583 1.0076 C.2 1 noname -0.0228 11 C7 0.7764 2.4052 1.1156 C.3 1 noname 0.0100 12 C8 2.9012 -0.5715 5.8323 C.2 1 noname -0.0744 13 C9 2.5943 -1.8094 6.3923 C.2 1 noname -0.0228 14 C10 1.7893 -4.0562 5.4654 C.3 1 noname 0.0100 15 C11 -3.1902 -0.5635 1.0187 C.2 1 noname -0.0426 16 C12 -2.4223 2.1683 0.8027 C.2 1 noname -0.0384 17 C13 0.5774 3.3282 2.3386 C.3 1 noname 0.1313 18 C14 3.3491 0.4954 6.6274 C.2 1 noname -0.0426 19 C15 2.7172 -2.0303 7.7743 C.2 1 noname -0.0384 20 C16 0.3554 -4.2162 6.0154 C.3 1 noname 0.1313 21 C17 -4.1592 0.4404 0.8207 C.2 1 noname -0.0511 22 C18 -3.7792 1.7953 0.7118 C.2 1 noname -0.0539 23 O1 1.3753 4.4902 2.1437 O.3 1 noname -0.3834 24 C19 0.9683 2.6963 3.6106 C.2 1 noname 0.0531 25 C20 3.4690 0.2895 8.0163 C.2 1 noname -0.0511 26 C21 3.1541 -0.9643 8.5863 C.2 1 noname -0.0539 27 O2 0.1903 -5.5520 6.4764 O.3 1 noname -0.3834 28 C22 -0.6545 -3.9372 4.9815 C.2 1 noname 0.0531 29 O3 2.1132 2.2054 3.7346 O.2 1 noname -0.2864 30 N3 0.1043 2.6774 4.6495 N.3 1 noname -0.0677 31 O4 -0.7226 -4.6771 3.9736 O.2 1 noname -0.2864 32 N4 -1.4845 -2.8812 5.1045 N.3 1 noname -0.0677 33 C23 0.4452 2.1215 5.9115 C.3 1 noname 0.0279 34 C24 -2.4714 -2.5841 4.1267 C.3 1 noname 0.0279 35 C25 -0.6306 2.3175 6.8985 C.2 1 noname -0.0486 36 C26 -3.1664 -1.3232 4.4407 C.2 1 noname -0.0486 37 C27 -1.0517 3.6195 7.2415 C.2 1 noname -0.0531 38 C28 -1.2386 1.2116 7.5285 C.2 1 noname -0.0531 39 C29 -4.5504 -1.3121 4.7057 C.2 1 noname -0.0531 40 C30 -2.4585 -0.1042 4.4338 C.2 1 noname -0.0531 41 C31 -2.0717 3.8125 8.1895 C.2 1 noname -0.0594 42 C32 -2.2616 1.4037 8.4735 C.2 1 noname -0.0594 43 C33 -5.2184 -0.1011 4.9548 C.2 1 noname -0.0594 44 C34 -3.1286 1.1087 4.6698 C.2 1 noname -0.0594 45 C35 -2.6777 2.7036 8.8044 C.2 1 noname -0.0613 46 C36 -4.5085 1.1097 4.9348 C.2 1 noname -0.0613 47 H1 -0.7243 -1.8844 1.4146 H 1 noname 0.1533 48 H2 2.8022 0.1024 3.8885 H 1 noname 0.1533 49 H3 0.5534 2.9722 0.2097 H 1 noname 0.0349 50 H4 1.8253 2.1043 1.0727 H 1 noname 0.0349 51 H5 1.8623 -4.5422 4.4905 H 1 noname 0.0349 52 H6 2.4833 -4.5621 6.1384 H 1 noname 0.0349 53 H7 -3.4622 -1.5433 1.1047 H 1 noname 0.0642 54 H8 -2.1443 3.1463 0.7228 H 1 noname 0.0629 55 H9 -0.4645 3.6453 2.3947 H 1 noname 0.0701 56 H10 3.5711 1.4004 6.2105 H 1 noname 0.0642 57 H11 2.4932 -2.9392 8.1823 H 1 noname 0.0629 58 H12 0.2064 -3.5482 6.8654 H 1 noname 0.0701 59 H13 -5.1452 0.1855 0.7548 H 1 noname 0.0623 60 H14 -4.4912 2.5123 0.5658 H 1 noname 0.0622 61 H15 1.3502 5.1292 2.8867 H 1 noname 0.2111 62 H16 3.7830 1.0524 8.6153 H 1 noname 0.0623 63 H17 3.2470 -1.1003 9.5933 H 1 noname 0.0622 64 H18 -0.7145 -5.7610 6.7894 H 1 noname 0.2111 65 H19 -0.7736 3.0694 4.5316 H 1 noname 0.1314 66 H20 -1.4005 -2.3062 5.8806 H 1 noname 0.1314 67 H21 1.3491 2.6045 6.2875 H 1 noname 0.0483 68 H22 0.6462 1.0566 5.7796 H 1 noname 0.0483 69 H23 -1.9965 -2.4891 3.1488 H 1 noname 0.0483 70 H24 -3.1814 -3.4140 4.0817 H 1 noname 0.0483 71 H25 -0.6147 4.4295 6.8006 H 1 noname 0.0626 72 H26 -0.9417 0.2638 7.2955 H 1 noname 0.0626 73 H27 -5.0774 -2.1860 4.7097 H 1 noname 0.0626 74 H28 -1.4567 -0.0952 4.2378 H 1 noname 0.0626 75 H29 -2.3717 4.7565 8.4315 H 1 noname 0.0622 76 H30 -2.7016 0.5978 8.9185 H 1 noname 0.0622 77 H31 -6.2214 -0.1011 5.1448 H 1 noname 0.0622 78 H32 -2.6147 1.9877 4.6488 H 1 noname 0.0622 79 H33 -3.4187 2.8427 9.4924 H 1 noname 0.0622 80 H34 -4.9935 1.9907 5.1088 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 47 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 48 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 49 1 21 11 50 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 51 1 27 14 52 1 28 15 21 2 29 15 53 1 30 16 22 2 31 16 54 1 32 17 23 1 33 17 24 1 34 17 55 1 35 18 25 2 36 18 56 1 37 19 26 2 38 19 57 1 39 20 27 1 40 20 28 1 41 20 58 1 42 21 22 1 43 21 59 1 44 22 60 1 45 23 61 1 46 24 29 2 47 24 30 1 48 25 26 1 49 25 62 1 50 26 63 1 51 27 64 1 52 28 31 2 53 28 32 1 54 30 33 1 55 30 65 1 56 32 34 1 57 32 66 1 58 33 35 1 59 33 67 1 60 33 68 1 61 34 36 1 62 34 69 1 63 34 70 1 64 35 37 2 65 35 38 1 66 36 39 2 67 36 40 1 68 37 41 1 69 37 71 1 70 38 42 2 71 38 72 1 72 39 43 1 73 39 73 1 74 40 44 2 75 40 74 1 76 41 45 2 77 41 75 1 78 42 45 1 79 42 76 1 80 43 46 2 81 43 77 1 82 44 46 1 83 44 78 1 84 45 79 1 85 46 80 1 @SUBSTRUCTURE 1 noname 1