@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448079 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 5.3954 -21.7928 -3.4472 S 1 noname -0.0769 2 O1 4.3973 -20.6137 -3.0711 O.2 1 noname -0.1912 3 O2 4.9094 -23.2468 -3.8722 O.2 1 noname -0.1912 4 N1 6.2974 -21.1948 -4.7382 N.3 1 noname 0.0931 5 C1 6.5124 -21.9317 -2.1281 C.2 1 noname 0.0799 6 C2 5.7933 -20.9687 -5.9722 C.2 1 noname 0.0232 7 C3 7.3223 -20.8427 -1.7770 C.2 1 noname 0.1219 8 C4 6.6243 -23.1237 -1.3920 C.2 1 noname 0.0500 9 C5 6.6473 -20.4746 -6.9812 C.2 1 noname 0.0491 10 C6 4.4373 -21.2077 -6.2741 C.2 1 noname -0.0136 11 O3 7.2253 -19.6876 -2.4890 O.3 1 noname -0.2302 12 N2 8.1923 -20.9727 -0.7450 N.2 1 noname -0.2028 13 C7 7.5333 -23.2487 -0.3150 C.2 1 noname 0.0020 14 F1 7.9073 -20.2396 -6.7341 F 1 noname -0.1584 15 C8 6.1492 -20.2266 -8.2742 C.2 1 noname 0.0433 16 C9 3.9412 -20.9606 -7.5661 C.2 1 noname -0.0094 17 C10 8.0483 -18.5706 -2.1479 C.3 1 noname 0.0441 18 C11 8.3193 -22.1107 -0.0209 C.2 1 noname 0.0411 19 C12 7.6583 -24.4607 0.4320 C.2 1 noname -0.0193 20 C13 4.7962 -20.4706 -8.5671 C.2 1 noname 0.0226 21 C14 8.0152 -24.4436 1.8031 C.2 1 noname 0.0170 22 C15 7.4382 -25.7226 -0.1729 C.2 1 noname -0.0094 23 F2 4.3361 -20.2405 -9.7641 F 1 noname -0.1664 24 C16 8.1582 -25.6366 2.5411 C.2 1 noname 0.0361 25 C17 7.5751 -26.9166 0.5541 C.2 1 noname 0.0021 26 C18 8.5211 -25.6745 3.9112 C.2 1 noname 0.1137 27 C19 7.9372 -26.8796 1.9091 C.2 1 noname 0.0485 28 O4 8.7311 -24.5965 4.5182 O.2 1 noname -0.2690 29 N3 8.6481 -26.8885 4.5573 N.3 1 noname -0.1077 30 N4 8.0721 -28.0106 2.5882 N.2 1 noname -0.2053 31 C20 8.4121 -28.0545 3.8583 C.2 1 noname -0.0199 32 C21 9.0030 -26.9365 5.8753 C.2 1 noname -0.0233 33 N5 8.5160 -29.2735 4.4153 N.3 1 noname -0.1109 34 C22 10.3630 -26.9574 6.2684 C.2 1 noname -0.0240 35 C23 7.9920 -26.9655 6.8584 C.2 1 noname -0.0283 36 C24 10.6870 -27.0094 7.6395 C.2 1 noname -0.0579 37 C25 11.4340 -26.9254 5.2564 C.3 1 noname 0.0068 38 C26 8.3259 -27.0164 8.2215 C.2 1 noname -0.0615 39 C27 9.6739 -27.0384 8.6116 C.2 1 noname -0.0563 40 H1 7.2264 -20.9687 -4.5751 H 1 noname 0.1507 41 H2 6.0193 -23.9047 -1.6470 H 1 noname 0.0648 42 H3 3.8022 -21.5617 -5.5581 H 1 noname 0.0641 43 H4 6.7712 -19.8705 -9.0011 H 1 noname 0.0684 44 H5 2.9571 -21.1376 -7.7731 H 1 noname 0.0653 45 H6 9.1023 -18.8345 -2.2469 H 1 noname 0.0535 46 H7 7.8462 -18.2525 -1.1229 H 1 noname 0.0535 47 H8 7.8232 -17.7465 -2.8249 H 1 noname 0.0535 48 H9 9.0062 -22.1306 0.7340 H 1 noname 0.0846 49 H10 8.1662 -23.5526 2.2802 H 1 noname 0.0638 50 H11 7.1901 -25.7866 -1.1609 H 1 noname 0.0629 51 H12 7.4151 -27.8126 0.0901 H 1 noname 0.0645 52 H13 8.3400 -30.0635 3.8814 H 1 noname 0.1268 53 H14 8.7650 -29.3634 5.3474 H 1 noname 0.1268 54 H15 7.0099 -26.9494 6.5815 H 1 noname 0.0639 55 H16 11.6650 -27.0243 7.9336 H 1 noname 0.0625 56 H17 12.4210 -26.9593 5.7225 H 1 noname 0.0280 57 H18 11.3360 -27.7824 4.5895 H 1 noname 0.0280 58 H19 11.3580 -26.0073 4.6724 H 1 noname 0.0280 59 H20 7.5889 -27.0364 8.9275 H 1 noname 0.0623 60 H21 9.9179 -27.0743 9.6026 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 40 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 41 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 42 1 19 11 17 1 20 12 18 2 21 13 19 1 22 13 18 1 23 15 20 2 24 15 43 1 25 16 20 1 26 16 44 1 27 17 45 1 28 17 46 1 29 17 47 1 30 18 48 1 31 19 21 2 32 19 22 1 33 20 23 1 34 21 24 1 35 21 49 1 36 22 25 2 37 22 50 1 38 24 26 1 39 24 27 2 40 25 27 1 41 25 51 1 42 26 28 2 43 26 29 1 44 27 30 1 45 29 31 1 46 29 32 1 47 30 31 2 48 31 33 1 49 32 34 2 50 32 35 1 51 33 52 1 52 33 53 1 53 34 36 1 54 34 37 1 55 35 38 2 56 35 54 1 57 36 39 2 58 36 55 1 59 37 56 1 60 37 57 1 61 37 58 1 62 38 39 1 63 38 59 1 64 39 60 1 @SUBSTRUCTURE 1 noname 1