@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441365 41 45 1 SMALL USER_CHARGES @ATOM 1 S1 24.0494 -4.4071 4.7603 S.3 1 noname -0.1867 2 C1 22.7414 -4.1881 3.6444 C.2 1 noname 0.0878 3 C2 23.8583 -2.7372 5.1613 C.2 1 noname 0.0468 4 N1 22.2393 -2.9411 3.6055 N.2 1 noname -0.2034 5 C3 22.2644 -5.2550 2.8645 C.2 1 noname -0.0078 6 C4 22.8473 -2.0951 4.4504 C.2 1 noname 0.0520 7 C5 21.2253 -5.2810 1.9346 C.2 1 noname -0.0040 8 C6 22.7753 -6.5540 2.8855 C.2 1 noname -0.0684 9 C7 22.4912 -0.7351 4.6005 C.2 1 noname -0.0044 10 C8 21.1503 -6.5819 1.4337 C.2 1 noname -0.0776 11 C9 20.3383 -4.2859 1.4867 C.2 1 noname 0.0197 12 N2 22.0953 -7.3349 2.0226 N.3 1 noname -0.0403 13 C10 21.5652 0.0058 3.8646 C.2 1 noname 0.0003 14 C11 22.9972 0.1628 5.5455 C.2 1 noname -0.0810 15 C12 20.1913 -6.9308 0.4658 C.2 1 noname -0.0245 16 C13 19.3733 -4.6239 0.5168 C.2 1 noname 0.0324 17 C14 22.3392 -8.7158 1.7837 C.3 1 noname -0.0642 18 C15 21.5422 1.2968 4.3896 C.2 1 noname 0.0636 19 C16 20.7332 -0.3120 2.7776 C.2 1 noname -0.0273 20 N3 22.4161 1.3708 5.4056 N.3 1 noname -0.0205 21 C17 19.3013 -5.9388 0.0088 C.2 1 noname 0.0049 22 F1 18.5433 -3.7159 0.0868 F 1 noname -0.1647 23 N4 20.7272 2.2508 3.8757 N.2 1 noname -0.2532 24 C18 19.8912 0.6869 2.2537 C.2 1 noname -0.0538 25 C19 22.6941 2.5098 6.2086 C.3 1 noname -0.0581 26 C20 19.9052 1.9749 2.8268 C.2 1 noname -0.0049 27 H1 24.4432 -2.2741 5.8564 H 1 noname 0.0763 28 H2 23.5512 -6.8699 3.4696 H 1 noname 0.0799 29 H3 20.3872 -3.3389 1.8557 H 1 noname 0.0660 30 H4 23.7011 -0.0590 6.2505 H 1 noname 0.0799 31 H5 20.1402 -7.8818 0.1028 H 1 noname 0.0643 32 H6 23.1662 -9.0797 2.3957 H 1 noname 0.0436 33 H7 21.4442 -9.2917 2.0248 H 1 noname 0.0436 34 H8 22.5882 -8.8657 0.7318 H 1 noname 0.0436 35 H9 20.7381 -1.2429 2.3677 H 1 noname 0.0630 36 H10 18.6002 -6.1768 -0.6940 H 1 noname 0.0653 37 H11 19.2761 0.4809 1.4658 H 1 noname 0.0639 38 H12 22.0920 3.3648 5.8947 H 1 noname 0.0436 39 H13 22.4681 2.2859 7.2526 H 1 noname 0.0436 40 H14 23.7490 2.7719 6.1197 H 1 noname 0.0436 41 H15 19.2981 2.7039 2.4538 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 27 1 7 4 6 1 8 5 7 1 9 5 8 2 10 6 9 1 11 7 10 2 12 7 11 1 13 8 12 1 14 8 28 1 15 9 13 1 16 9 14 2 17 10 15 1 18 10 12 1 19 11 16 2 20 11 29 1 21 12 17 1 22 13 18 2 23 13 19 1 24 14 20 1 25 14 30 1 26 15 21 2 27 15 31 1 28 16 22 1 29 16 21 1 30 17 32 1 31 17 33 1 32 17 34 1 33 18 23 1 34 18 20 1 35 19 24 2 36 19 35 1 37 20 25 1 38 21 36 1 39 23 26 2 40 24 26 1 41 24 37 1 42 25 38 1 43 25 39 1 44 25 40 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1