@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443991 69 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 10.3564 5.9727 -0.2669 Cl 1 noname -0.0642 2 C1 10.5154 5.0288 1.1321 C.2 1 noname 0.0349 3 C2 10.4823 5.6008 2.4242 C.2 1 noname 0.0270 4 C3 10.6784 3.6368 0.9931 C.2 1 noname -0.0097 5 F1 10.3373 6.8859 2.6082 F 1 noname -0.1617 6 C4 10.6023 4.7758 3.5562 C.2 1 noname -0.0008 7 C5 10.8123 2.8098 2.1282 C.2 1 noname -0.0240 8 C6 10.7593 3.3879 3.4093 C.2 1 noname -0.0392 9 N1 10.9363 1.4608 2.0433 N.3 1 noname 0.0049 10 C7 11.7803 0.7759 1.2233 C.2 1 noname 0.0442 11 N2 12.6332 1.4329 0.3943 N.2 1 noname -0.2405 12 C8 11.7922 -0.6360 1.2373 C.2 1 noname -0.0127 13 C9 13.4952 0.7920 -0.4276 C.2 1 noname 0.0481 14 C10 12.7012 -1.2840 0.3654 C.2 1 noname 0.0543 15 C11 10.9582 -1.4170 2.0644 C.2 1 noname 0.0174 16 N3 13.5192 -0.5599 -0.4335 N.2 1 noname -0.2501 17 C12 12.7661 -2.6869 0.3254 C.2 1 noname 0.0349 18 C13 11.0351 -2.8240 2.0334 C.2 1 noname 0.0245 19 C14 11.9341 -3.4609 1.1565 C.2 1 noname 0.0519 20 N4 10.2400 -3.6009 2.8095 N.3 1 noname -0.1251 21 O1 11.9940 -4.8229 1.1805 O.3 1 noname -0.2606 22 C15 10.1360 -3.5159 4.1605 C.2 1 noname 0.0433 23 C16 12.1510 -5.6068 -0.0074 C.3 1 noname 0.0898 24 O2 10.7670 -2.6338 4.7896 O.2 1 noname -0.2731 25 N5 9.3800 -4.4278 4.8396 N.3 1 noname -0.0496 26 C17 10.8789 -5.5878 -0.8653 C.3 1 noname 0.0736 27 C18 12.2079 -7.0768 0.3996 C.3 1 noname -0.0003 28 C19 9.3659 -4.4648 6.2717 C.3 1 noname 0.0195 29 C20 8.6279 -5.4118 4.1276 C.3 1 noname -0.0044 30 O3 10.0248 -6.5767 -0.2923 O.3 1 noname -0.3785 31 C21 10.7309 -7.3937 0.6386 C.3 1 noname 0.0494 32 C22 10.0729 -5.7308 6.7907 C.3 1 noname 0.0115 33 N6 11.3379 -5.9317 6.0418 N.3 1 noname -0.3025 34 C23 11.3898 -7.2487 5.3728 C.3 1 noname -0.0046 35 C24 12.5378 -5.6817 6.8688 C.3 1 noname -0.0046 36 C25 12.3178 -7.1977 4.1518 C.3 1 noname -0.0524 37 C26 12.6688 -4.1916 7.2059 C.3 1 noname -0.0524 38 H1 10.6933 3.2148 0.0632 H 1 noname 0.0656 39 H2 10.5732 5.1829 4.4923 H 1 noname 0.0654 40 H3 10.8402 2.7999 4.2403 H 1 noname 0.0640 41 H4 10.4002 0.9379 2.6583 H 1 noname 0.1357 42 H5 14.1202 1.3220 -1.0335 H 1 noname 0.1062 43 H6 10.2931 -0.9689 2.6964 H 1 noname 0.0648 44 H7 13.4331 -3.1429 -0.2965 H 1 noname 0.0673 45 H8 9.7870 -4.3399 2.3775 H 1 noname 0.1386 46 H9 13.0379 -5.3277 -0.5763 H 1 noname 0.0633 47 H10 10.4018 -4.6067 -0.8623 H 1 noname 0.0593 48 H11 11.1269 -5.8747 -1.8883 H 1 noname 0.0593 49 H12 12.5909 -7.6798 -0.4243 H 1 noname 0.0317 50 H13 12.8069 -7.2288 1.2976 H 1 noname 0.0317 51 H14 9.8669 -3.5978 6.7057 H 1 noname 0.0449 52 H15 8.3339 -4.4608 6.6237 H 1 noname 0.0449 53 H16 8.0749 -6.0507 4.8157 H 1 noname 0.0399 54 H17 7.9149 -4.9217 3.4627 H 1 noname 0.0399 55 H18 9.2989 -6.0358 3.5356 H 1 noname 0.0399 56 H19 10.4568 -7.1057 1.6547 H 1 noname 0.0567 57 H20 10.5218 -8.4517 0.4777 H 1 noname 0.0567 58 H21 10.2598 -5.6187 7.8598 H 1 noname 0.0444 59 H22 9.3988 -6.5798 6.6607 H 1 noname 0.0444 60 H23 11.7268 -8.0187 6.0679 H 1 noname 0.0427 61 H24 10.3978 -7.5197 5.0058 H 1 noname 0.0427 62 H25 12.4888 -6.2656 7.7899 H 1 noname 0.0427 63 H26 13.4348 -5.9716 6.3229 H 1 noname 0.0427 64 H27 12.2138 -8.1206 3.5819 H 1 noname 0.0243 65 H28 12.0417 -6.3526 3.5209 H 1 noname 0.0243 66 H29 13.3548 -7.0906 4.4659 H 1 noname 0.0243 67 H30 13.6038 -4.0205 7.7389 H 1 noname 0.0243 68 H31 12.6708 -3.6095 6.2839 H 1 noname 0.0243 69 H32 11.8377 -3.8736 7.8339 H 1 noname 0.0243 @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 38 1 8 6 8 2 9 6 39 1 10 7 9 1 11 7 8 1 12 8 40 1 13 9 10 1 14 9 41 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 42 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 43 1 26 17 19 1 27 17 44 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 45 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 46 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 47 1 43 26 48 1 44 27 31 1 45 27 49 1 46 27 50 1 47 28 32 1 48 28 51 1 49 28 52 1 50 29 53 1 51 29 54 1 52 29 55 1 53 30 31 1 54 31 56 1 55 31 57 1 56 32 33 1 57 32 58 1 58 32 59 1 59 33 34 1 60 33 35 1 61 34 36 1 62 34 60 1 63 34 61 1 64 35 37 1 65 35 62 1 66 35 63 1 67 36 64 1 68 36 65 1 69 36 66 1 70 37 67 1 71 37 68 1 72 37 69 1 @SUBSTRUCTURE 1 noname 1