@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447887 61 66 1 SMALL USER_CHARGES @ATOM 1 F1 12.2016 -16.7930 -3.6758 F 1 noname -0.1287 2 C1 11.3665 -15.7979 -3.5948 C.2 1 noname 0.0772 3 N1 10.8985 -15.2199 -4.7248 N.2 1 noname -0.2399 4 C2 10.9385 -15.3259 -2.3437 C.2 1 noname 0.0175 5 C3 10.0234 -14.1879 -4.6997 C.2 1 noname 0.0071 6 C4 10.0194 -14.2518 -2.2497 C.2 1 noname 0.0016 7 C5 9.5724 -13.6878 -3.4687 C.2 1 noname -0.0376 8 N2 9.5734 -13.7798 -1.0226 N.3 1 noname -0.1297 9 C6 10.2204 -14.0757 0.2293 C.3 1 noname 0.0056 10 C7 8.3953 -12.9667 -0.8606 C.3 1 noname 0.0056 11 C8 10.6373 -12.7696 0.9244 C.3 1 noname -0.0129 12 C9 8.7443 -11.6197 -0.2055 C.3 1 noname -0.0129 13 C10 9.4123 -11.8676 1.1554 C.3 1 noname 0.0667 14 O1 8.4512 -12.4956 2.0165 O.3 1 noname -0.2721 15 C11 8.7362 -12.8405 3.3035 C.2 1 noname -0.0022 16 C12 9.5722 -12.0705 4.1346 C.2 1 noname -0.0297 17 C13 8.1582 -14.0185 3.8076 C.2 1 noname -0.0533 18 C14 9.8641 -12.4904 5.4487 C.2 1 noname -0.0226 19 C15 8.4231 -14.4325 5.1227 C.2 1 noname -0.0536 20 N3 10.6301 -11.7544 6.2917 N.3 1 noname -0.0066 21 C16 9.2721 -13.6684 5.9417 C.2 1 noname -0.0700 22 C17 11.8581 -11.2163 6.0558 C.2 1 noname 0.0218 23 C18 12.7000 -11.4313 4.9548 C.2 1 noname 0.0667 24 C19 12.5740 -10.4293 6.9638 C.2 1 noname 0.0619 25 O2 12.4640 -12.1093 3.9318 O.2 1 noname -0.2824 26 N4 13.8720 -10.8443 5.1868 N.3 1 noname 0.0817 27 C20 13.8420 -10.2593 6.3848 C.2 1 noname 0.0739 28 C21 12.1660 -9.9033 8.2249 C.2 1 noname -0.0147 29 O3 14.8099 -9.6232 6.8559 O.2 1 noname -0.2850 30 C22 10.8879 -9.6462 8.7479 C.2 1 noname -0.0236 31 C23 13.0439 -9.5142 9.2449 C.2 1 noname -0.0808 32 C24 11.0548 -9.1852 10.0570 C.2 1 noname -0.0830 33 C25 9.5919 -9.6892 8.1939 C.2 1 noname -0.0371 34 N5 12.3609 -9.1192 10.3300 N.3 1 noname -0.0528 35 C26 9.9658 -8.8371 10.8710 C.2 1 noname -0.0434 36 C27 8.4848 -9.3521 8.9970 C.2 1 noname -0.0536 37 C28 8.6697 -8.9361 10.3311 C.2 1 noname -0.0511 38 H1 11.2815 -15.8018 -1.5127 H 1 noname 0.0687 39 H2 9.6984 -13.7738 -5.5727 H 1 noname 0.0840 40 H3 8.9393 -12.8907 -3.4816 H 1 noname 0.0655 41 H4 11.1263 -14.6677 0.1314 H 1 noname 0.0435 42 H5 9.5273 -14.6217 0.8724 H 1 noname 0.0435 43 H6 7.8553 -12.7707 -1.7825 H 1 noname 0.0435 44 H7 7.7043 -13.4967 -0.2025 H 1 noname 0.0435 45 H8 11.1133 -13.0046 1.8755 H 1 noname 0.0306 46 H9 11.3573 -12.2446 0.2944 H 1 noname 0.0306 47 H10 7.8332 -11.0386 -0.0605 H 1 noname 0.0306 48 H11 9.4233 -11.0636 -0.8545 H 1 noname 0.0306 49 H12 9.7313 -10.9095 1.5685 H 1 noname 0.0609 50 H13 9.9741 -11.2034 3.7826 H 1 noname 0.0666 51 H14 7.5471 -14.5784 3.2126 H 1 noname 0.0650 52 H15 7.9991 -15.2874 5.4837 H 1 noname 0.0624 53 H16 10.2720 -11.6243 7.1808 H 1 noname 0.1343 54 H17 9.4540 -13.9714 6.8988 H 1 noname 0.0639 55 H18 14.6330 -10.8552 4.5859 H 1 noname 0.1407 56 H19 14.0619 -9.5562 9.1980 H 1 noname 0.0795 57 H20 9.4388 -9.9281 7.2179 H 1 noname 0.0629 58 H21 12.7508 -8.8191 11.1670 H 1 noname 0.1522 59 H22 10.1097 -8.5081 11.8261 H 1 noname 0.0642 60 H23 7.5437 -9.3941 8.6050 H 1 noname 0.0622 61 H24 7.8607 -8.6880 10.9021 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 38 1 7 5 7 2 8 5 39 1 9 6 8 1 10 6 7 1 11 7 40 1 12 8 9 1 13 8 10 1 14 9 11 1 15 9 41 1 16 9 42 1 17 10 12 1 18 10 43 1 19 10 44 1 20 11 13 1 21 11 45 1 22 11 46 1 23 12 13 1 24 12 47 1 25 12 48 1 26 13 14 1 27 13 49 1 28 14 15 1 29 15 16 2 30 15 17 1 31 16 18 1 32 16 50 1 33 17 19 2 34 17 51 1 35 18 20 1 36 18 21 2 37 19 21 1 38 19 52 1 39 20 22 1 40 20 53 1 41 21 54 1 42 22 23 1 43 22 24 2 44 23 25 2 45 23 26 1 46 24 27 1 47 24 28 1 48 26 27 1 49 26 55 1 50 27 29 2 51 28 30 1 52 28 31 2 53 30 32 2 54 30 33 1 55 31 34 1 56 31 56 1 57 32 35 1 58 32 34 1 59 33 36 2 60 33 57 1 61 34 58 1 62 35 37 2 63 35 59 1 64 36 37 1 65 36 60 1 66 37 61 1 @SUBSTRUCTURE 1 noname 1