@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443985 59 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 13.1137 -10.4278 12.0388 Cl 1 noname -0.0642 2 C1 13.5267 -10.8368 10.4457 C.2 1 noname 0.0349 3 C2 13.5507 -12.1788 10.0057 C.2 1 noname 0.0270 4 C3 13.8477 -9.8037 9.5437 C.2 1 noname -0.0097 5 F1 13.2626 -13.1729 10.8028 F 1 noname -0.1617 6 C4 13.8896 -12.4698 8.6727 C.2 1 noname -0.0008 7 C5 14.2056 -10.0947 8.2107 C.2 1 noname -0.0240 8 C6 14.2096 -11.4337 7.7797 C.2 1 noname -0.0392 9 N1 14.5016 -9.1346 7.2977 N.3 1 noname 0.0049 10 C7 15.3116 -8.0545 7.4847 C.2 1 noname 0.0442 11 N2 15.9346 -7.8484 8.6749 N.2 1 noname -0.2405 12 C8 15.5296 -7.1394 6.4317 C.2 1 noname -0.0127 13 C9 16.7546 -6.7974 8.8999 C.2 1 noname 0.0481 14 C10 16.3945 -6.0473 6.6918 C.2 1 noname 0.0543 15 C11 14.9315 -7.2564 5.1587 C.2 1 noname 0.0174 16 N3 16.9756 -5.9083 7.9059 N.2 1 noname -0.2501 17 C12 16.6535 -5.0972 5.6888 C.2 1 noname 0.0349 18 C13 15.2025 -6.3102 4.1477 C.2 1 noname 0.0245 19 C14 16.0664 -5.2301 4.4197 C.2 1 noname 0.0519 20 N4 14.6264 -6.3602 2.9196 N.3 1 noname -0.1250 21 O1 16.3384 -4.2840 3.4777 O.3 1 noname -0.2606 22 C15 14.4773 -7.4582 2.1336 C.2 1 noname 0.0438 23 C16 17.1234 -4.6360 2.3327 C.3 1 noname 0.0898 24 O2 14.8383 -8.5832 2.5507 O.2 1 noname -0.2730 25 N5 13.9842 -7.3421 0.8636 N.3 1 noname -0.0482 26 C17 18.5854 -4.9299 2.6768 C.3 1 noname 0.0736 27 C18 17.2373 -3.4559 1.3637 C.3 1 noname -0.0003 28 C19 13.5782 -6.0920 0.2946 C.3 1 noname 0.0098 29 C20 13.8792 -8.4742 -0.0073 C.3 1 noname 0.0098 30 O3 19.2644 -4.6618 1.4588 O.3 1 noname -0.3785 31 C21 18.6674 -3.5428 0.8127 C.3 1 noname 0.0494 32 C22 14.4652 -5.7739 -0.9183 C.3 1 noname -0.0083 33 C23 14.7702 -8.2521 -1.2403 C.3 1 noname -0.0083 34 C24 14.4001 -6.9279 -1.9313 C.3 1 noname 0.1027 35 F2 15.2641 -6.6859 -2.9713 F 1 noname -0.2472 36 H1 13.8176 -8.8296 9.8528 H 1 noname 0.0656 37 H2 13.9036 -13.4378 8.3478 H 1 noname 0.0654 38 H3 14.4516 -11.6597 6.8137 H 1 noname 0.0640 39 H4 14.1366 -9.2576 6.4077 H 1 noname 0.1357 40 H5 17.2016 -6.6773 9.8090 H 1 noname 0.1062 41 H6 14.2915 -8.0263 4.9627 H 1 noname 0.0648 42 H7 17.2745 -4.3101 5.8798 H 1 noname 0.0673 43 H8 14.3823 -5.5071 2.5337 H 1 noname 0.1386 44 H9 16.7043 -5.4880 1.7948 H 1 noname 0.0633 45 H10 18.7213 -5.9649 2.9889 H 1 noname 0.0593 46 H11 18.9344 -4.2488 3.4559 H 1 noname 0.0593 47 H12 17.1043 -2.5138 1.8978 H 1 noname 0.0317 48 H13 16.5002 -3.5418 0.5637 H 1 noname 0.0317 49 H14 13.6441 -5.2579 0.9927 H 1 noname 0.0437 50 H15 12.5411 -6.1710 -0.0332 H 1 noname 0.0437 51 H16 12.8421 -8.5821 -0.3292 H 1 noname 0.0437 52 H17 14.1842 -9.4052 0.4727 H 1 noname 0.0437 53 H18 18.6603 -3.6908 -0.2672 H 1 noname 0.0567 54 H19 19.2173 -2.6347 1.0618 H 1 noname 0.0567 55 H20 15.4952 -5.6349 -0.5832 H 1 noname 0.0309 56 H21 14.1171 -4.8538 -1.3893 H 1 noname 0.0309 57 H22 15.8141 -8.2211 -0.9253 H 1 noname 0.0309 58 H23 14.6321 -9.0781 -1.9383 H 1 noname 0.0309 59 H24 13.3860 -7.0009 -2.3263 H 1 noname 0.0661 @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 36 1 8 6 8 2 9 6 37 1 10 7 9 1 11 7 8 1 12 8 38 1 13 9 10 1 14 9 39 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 40 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 41 1 26 17 19 1 27 17 42 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 43 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 44 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 45 1 43 26 46 1 44 27 31 1 45 27 47 1 46 27 48 1 47 28 32 1 48 28 49 1 49 28 50 1 50 29 33 1 51 29 51 1 52 29 52 1 53 30 31 1 54 31 53 1 55 31 54 1 56 32 34 1 57 32 55 1 58 32 56 1 59 33 34 1 60 33 57 1 61 33 58 1 62 34 35 1 63 34 59 1 @SUBSTRUCTURE 1 noname 1