@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439777 73 77 1 SMALL USER_CHARGES @ATOM 1 F1 4.8306 -3.5116 4.8306 F 1 noname -0.1536 2 C1 5.7396 -3.3015 5.7418 C.2 1 noname 0.0621 3 C2 7.0587 -2.9555 5.3788 C.2 1 noname 0.0523 4 C3 5.3936 -3.4275 7.0979 C.2 1 noname 0.0275 5 O1 7.4306 -2.8254 4.0718 O.3 1 noname -0.1901 6 C4 8.0147 -2.7184 6.3839 C.2 1 noname -0.0008 7 C5 6.3546 -3.2014 8.1070 C.2 1 noname -0.0130 8 C6 7.6336 -3.9354 3.2958 C.2 1 noname 0.0164 9 C7 7.6676 -2.8534 7.7380 C.2 1 noname -0.0266 10 N1 6.0815 -3.3614 9.4251 N.3 1 noname -0.1294 11 C8 6.8935 -4.1044 2.1048 C.2 1 noname 0.0038 12 C9 8.5976 -4.8975 3.6588 C.2 1 noname -0.0059 13 C10 4.9794 -2.9093 10.0782 C.2 1 noname 0.0847 14 C11 7.1395 -5.2544 1.3128 C.2 1 noname 0.0407 15 C12 5.9105 -3.1803 1.6898 C.2 1 noname 0.0234 16 C13 8.8006 -6.0155 2.8378 C.2 1 noname -0.0051 17 O2 4.0853 -2.2463 9.5052 O.2 1 noname -0.2617 18 N2 4.8224 -3.1583 11.3923 N.3 1 noname 0.0752 19 N3 8.0725 -6.1564 1.7038 N.2 1 noname -0.2634 20 C14 6.4154 -5.4624 0.1277 C.2 1 noname 0.0346 21 C15 5.1744 -3.3923 0.5048 C.2 1 noname 0.0426 22 N4 5.6574 -3.8503 12.0414 N.2 1 noname -0.2663 23 C16 5.4434 -4.5333 -0.2781 C.2 1 noname 0.0550 24 O3 4.1893 -2.5462 0.0748 O.3 1 noname -0.2657 25 C17 5.5234 -4.1233 13.2855 C.2 1 noname 0.0123 26 O4 4.7423 -4.7773 -1.4171 O.3 1 noname -0.2611 27 C18 3.7612 -1.4111 0.8309 C.3 1 noname 0.0424 28 C19 6.4414 -4.8953 13.9695 C.2 1 noname -0.0358 29 C20 5.0133 -3.9812 -2.5732 C.3 1 noname 0.0547 30 C21 7.5394 -5.5072 13.3215 C.2 1 noname -0.0197 31 C22 6.2823 -5.0943 15.3586 C.2 1 noname -0.0197 32 C23 4.0052 -4.3392 -3.6721 C.3 1 noname -0.0162 33 C24 8.4534 -6.2942 14.0426 C.2 1 noname -0.0011 34 C25 7.1953 -5.8813 16.0817 C.2 1 noname -0.0011 35 C26 2.5790 -3.9681 -3.2351 C.3 1 noname 0.0004 36 C27 8.2823 -6.4822 15.4247 C.2 1 noname 0.0308 37 N5 1.6099 -4.2420 -4.3121 N.3 1 noname -0.3031 38 F2 9.1293 -7.2112 16.0948 F 1 noname -0.1647 39 C28 0.2668 -3.7700 -3.9490 C.3 1 noname -0.0017 40 C29 1.4169 -5.6801 -4.5510 C.3 1 noname -0.0017 41 C30 -0.6652 -4.4880 -4.9291 C.3 1 noname -0.0392 42 C31 0.0748 -5.7820 -5.2831 C.3 1 noname -0.0392 43 H1 4.4415 -3.6934 7.3530 H 1 noname 0.0671 44 H2 8.9677 -2.4604 6.1279 H 1 noname 0.0651 45 H3 8.3756 -2.6963 8.4571 H 1 noname 0.0640 46 H4 6.7495 -3.8104 9.9652 H 1 noname 0.1385 47 H5 9.1496 -4.7824 4.5099 H 1 noname 0.0666 48 H6 5.7204 -2.3562 2.2609 H 1 noname 0.0659 49 H7 9.4936 -6.7204 3.0919 H 1 noname 0.0840 50 H8 4.0353 -2.8133 11.8414 H 1 noname 0.1604 51 H9 6.5934 -6.2924 -0.4402 H 1 noname 0.0674 52 H10 4.7293 -3.7702 13.7675 H 1 noname 0.0859 53 H11 2.9491 -0.9180 0.2969 H 1 noname 0.0535 54 H12 3.3981 -1.7241 1.8120 H 1 noname 0.0535 55 H13 4.5842 -0.7050 0.9530 H 1 noname 0.0535 56 H14 4.9272 -2.9171 -2.3461 H 1 noname 0.0572 57 H15 6.0223 -4.1901 -2.9341 H 1 noname 0.0572 58 H16 7.6783 -5.3842 12.3175 H 1 noname 0.0630 59 H17 5.4973 -4.6662 15.8517 H 1 noname 0.0630 60 H18 4.2551 -3.7901 -4.5812 H 1 noname 0.0303 61 H19 4.0641 -5.4092 -3.8731 H 1 noname 0.0303 62 H20 9.2384 -6.7312 13.5586 H 1 noname 0.0653 63 H21 7.0643 -6.0152 17.0859 H 1 noname 0.0653 64 H22 2.3149 -4.5291 -2.3350 H 1 noname 0.0431 65 H23 2.5560 -2.9030 -3.0020 H 1 noname 0.0431 66 H24 0.1878 -2.6879 -4.0560 H 1 noname 0.0430 67 H25 0.0167 -4.0650 -2.9279 H 1 noname 0.0430 68 H26 2.2219 -6.0881 -5.1621 H 1 noname 0.0430 69 H27 1.3548 -6.2231 -3.6050 H 1 noname 0.0430 70 H28 -1.6303 -4.6960 -4.4660 H 1 noname 0.0280 71 H29 -0.8002 -3.8819 -5.8251 H 1 noname 0.0280 72 H30 -0.4812 -6.6570 -4.9440 H 1 noname 0.0280 73 H31 0.2367 -5.8360 -6.3601 H 1 noname 0.0280 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 43 1 8 5 8 1 9 6 9 2 10 6 44 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 45 1 16 10 13 1 17 10 46 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 47 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 48 1 28 16 19 2 29 16 49 1 30 18 22 1 31 18 50 1 32 20 23 1 33 20 51 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 52 1 41 26 29 1 42 27 53 1 43 27 54 1 44 27 55 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 56 1 49 29 57 1 50 30 33 1 51 30 58 1 52 31 34 2 53 31 59 1 54 32 35 1 55 32 60 1 56 32 61 1 57 33 36 2 58 33 62 1 59 34 36 1 60 34 63 1 61 35 37 1 62 35 64 1 63 35 65 1 64 36 38 1 65 37 39 1 66 37 40 1 67 39 41 1 68 39 66 1 69 39 67 1 70 40 42 1 71 40 68 1 72 40 69 1 73 41 42 1 74 41 70 1 75 41 71 1 76 42 72 1 77 42 73 1 @SUBSTRUCTURE 1 noname 1