@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442166 52 56 1 SMALL USER_CHARGES @ATOM 1 F1 5.6757 -9.4428 2.1803 F 1 noname -0.1595 2 C1 6.2836 -8.3038 1.9743 C.2 1 noname 0.0487 3 C2 5.9306 -7.4378 0.9074 C.2 1 noname 0.0127 4 C3 7.3066 -7.9208 2.8593 C.2 1 noname 0.0278 5 C4 4.9256 -7.7797 -0.0305 C.2 1 noname -0.0071 6 C5 6.6386 -6.2207 0.7584 C.2 1 noname -0.0227 7 C6 7.9926 -6.7167 2.7164 C.2 1 noname 0.0015 8 C7 7.7986 -8.6687 4.0084 C.3 1 noname -0.0096 9 C8 3.8676 -7.0117 -0.5264 C.2 1 noname -0.0218 10 C9 4.8216 -9.0057 -0.6935 C.2 1 noname -0.0883 11 C10 7.6575 -5.8537 1.6554 C.2 1 noname -0.0325 12 N1 8.9245 -6.5917 3.6984 N.3 1 noname -0.1270 13 C11 8.8765 -7.7237 4.5714 C.3 1 noname 0.0151 14 C12 3.3645 -5.7257 -0.2584 C.2 1 noname 0.0452 15 C13 3.1965 -7.7837 -1.4704 C.2 1 noname 0.0930 16 N2 3.7865 -8.9867 -1.5544 N.3 1 noname -0.0061 17 C14 9.8265 -5.5717 3.8644 C.2 1 noname 0.1363 18 N3 2.2865 -5.2927 -0.9603 N.2 1 noname -0.2682 19 N4 3.8735 -4.9137 0.6775 N.3 1 noname -0.1119 20 N5 2.1225 -7.3147 -2.1463 N.2 1 noname -0.2560 21 C15 3.3805 -10.0506 -2.4044 C.3 1 noname -0.0559 22 O1 9.8804 -4.6076 3.0665 O.2 1 noname -0.2724 23 C16 10.8084 -5.5546 4.9635 C.3 1 noname 0.0643 24 C17 1.6695 -6.0596 -1.8973 C.2 1 noname 0.0499 25 C18 10.1904 -5.3185 6.2785 C.2 1 noname 0.0037 26 N6 10.2823 -6.2785 7.2345 N.2 1 noname -0.2568 27 C19 9.5173 -4.1195 6.5785 C.2 1 noname -0.0316 28 C20 9.7473 -6.1544 8.4756 C.2 1 noname -0.0007 29 C21 8.9513 -3.9545 7.8515 C.2 1 noname -0.0432 30 C22 9.0602 -4.9734 8.8106 C.2 1 noname -0.0348 31 C23 9.9002 -7.2584 9.4286 C.3 1 noname 0.0313 32 H1 6.4205 -5.5897 -0.0154 H 1 noname 0.0630 33 H2 7.0025 -8.8307 4.7374 H 1 noname 0.0331 34 H3 8.2335 -9.6177 3.6954 H 1 noname 0.0331 35 H4 5.4515 -9.7986 -0.5614 H 1 noname 0.0798 36 H5 8.1445 -4.9687 1.5235 H 1 noname 0.0639 37 H6 9.8385 -8.2377 4.5935 H 1 noname 0.0443 38 H7 8.5935 -7.4217 5.5805 H 1 noname 0.0443 39 H8 3.4794 -4.0396 0.8196 H 1 noname 0.1258 40 H9 4.6194 -5.2016 1.2236 H 1 noname 0.1258 41 H10 4.0274 -10.9206 -2.2763 H 1 noname 0.0436 42 H11 2.3544 -10.3366 -2.1663 H 1 noname 0.0436 43 H12 3.4274 -9.7266 -3.4443 H 1 noname 0.0436 44 H13 11.5384 -4.7626 4.7845 H 1 noname 0.0427 45 H14 11.3434 -6.5046 4.9705 H 1 noname 0.0427 46 H15 0.8624 -5.6976 -2.4042 H 1 noname 0.1062 47 H16 9.4393 -3.3785 5.8806 H 1 noname 0.0641 48 H17 8.4582 -3.0904 8.0816 H 1 noname 0.0623 49 H18 8.6482 -4.8544 9.7366 H 1 noname 0.0641 50 H19 9.4192 -7.0294 10.3806 H 1 noname 0.0295 51 H20 9.4492 -8.1583 9.0096 H 1 noname 0.0295 52 H21 10.9622 -7.4383 9.6016 H 1 noname 0.0295 @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 8 1 8 5 9 1 9 5 10 2 10 6 11 2 11 6 32 1 12 7 12 1 13 7 11 1 14 8 13 1 15 8 33 1 16 8 34 1 17 9 14 2 18 9 15 1 19 10 16 1 20 10 35 1 21 11 36 1 22 12 17 1 23 12 13 1 24 13 37 1 25 13 38 1 26 14 18 1 27 14 19 1 28 15 20 2 29 15 16 1 30 16 21 1 31 17 22 2 32 17 23 1 33 18 24 2 34 19 39 1 35 19 40 1 36 20 24 1 37 21 41 1 38 21 42 1 39 21 43 1 40 23 25 1 41 23 44 1 42 23 45 1 43 24 46 1 44 25 26 2 45 25 27 1 46 26 28 1 47 27 29 2 48 27 47 1 49 28 30 2 50 28 31 1 51 29 30 1 52 29 48 1 53 30 49 1 54 31 50 1 55 31 51 1 56 31 52 1 @SUBSTRUCTURE 1 noname 1