@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443992 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.4191 5.8575 0.7973 Cl 1 noname -0.0642 2 C1 10.8261 4.9796 1.1504 C.2 1 noname 0.0349 3 C2 12.0221 5.6196 1.5435 C.2 1 noname 0.0270 4 C3 10.7921 3.5745 1.0454 C.2 1 noname -0.0097 5 F1 12.1071 6.9177 1.6575 F 1 noname -0.1617 6 C4 13.1671 4.8506 1.8195 C.2 1 noname -0.0008 7 C5 11.9311 2.7995 1.3355 C.2 1 noname -0.0240 8 C6 13.1241 3.4516 1.7096 C.2 1 noname -0.0392 9 N1 11.8320 1.4535 1.1836 N.3 1 noname 0.0049 10 C7 12.3590 0.4915 1.9936 C.2 1 noname 0.0442 11 N2 13.0670 0.8236 3.1047 N.2 1 noname -0.2405 12 C8 12.1629 -0.8734 1.6907 C.2 1 noname -0.0127 13 C9 13.6040 -0.0993 3.9338 C.2 1 noname 0.0481 14 C10 12.7399 -1.8213 2.5717 C.2 1 noname 0.0543 15 C11 11.4319 -1.3293 0.5716 C.2 1 noname 0.0174 16 N3 13.4369 -1.4113 3.6579 N.2 1 noname -0.2501 17 C12 12.5929 -3.1974 2.3268 C.2 1 noname 0.0349 18 C13 11.2868 -2.7094 0.3267 C.2 1 noname 0.0245 19 C14 11.8698 -3.6413 1.2058 C.2 1 noname 0.0519 20 N4 10.5927 -3.1893 -0.7332 N.3 1 noname -0.1251 21 O1 11.7298 -4.9714 0.9538 O.3 1 noname -0.2606 22 C15 10.8117 -2.8653 -2.0323 C.2 1 noname 0.0433 23 C16 12.8738 -5.7214 0.5308 C.3 1 noname 0.0898 24 O2 11.6557 -1.9892 -2.3353 O.2 1 noname -0.2731 25 N5 10.1586 -3.5543 -3.0133 N.3 1 noname -0.0496 26 C17 13.3978 -5.2953 -0.8451 C.3 1 noname 0.0736 27 C18 12.5127 -7.1974 0.3228 C.3 1 noname -0.0003 28 C19 10.4516 -3.3482 -4.3993 C.3 1 noname 0.0195 29 C20 9.1965 -4.5523 -2.6672 C.3 1 noname -0.0044 30 O3 13.9997 -6.4773 -1.3481 O.3 1 noname -0.3785 31 C21 13.1767 -7.5854 -1.0051 C.3 1 noname 0.0494 32 C22 11.1396 -4.5892 -4.9993 C.3 1 noname 0.0109 33 N6 12.2906 -5.0322 -4.1822 N.3 1 noname -0.3080 34 C23 12.6925 -6.3952 -4.5712 C.3 1 noname -0.0136 35 C24 13.4416 -4.1231 -4.3381 C.3 1 noname -0.0136 36 H1 9.9310 3.1056 0.7575 H 1 noname 0.0656 37 H2 14.0361 5.3087 2.0976 H 1 noname 0.0654 38 H3 13.9691 2.9106 1.8976 H 1 noname 0.0640 39 H4 11.2929 1.1455 0.4386 H 1 noname 0.1357 40 H5 14.1309 0.1927 4.7569 H 1 noname 0.1062 41 H6 11.0038 -0.6623 -0.0713 H 1 noname 0.0648 42 H7 13.0098 -3.8774 2.9628 H 1 noname 0.0673 43 H8 9.9686 -3.9103 -0.5592 H 1 noname 0.1386 44 H9 13.6808 -5.6563 1.2639 H 1 noname 0.0633 45 H10 12.5707 -5.0052 -1.4921 H 1 noname 0.0593 46 H11 14.1207 -4.4832 -0.7650 H 1 noname 0.0593 47 H12 12.9037 -7.8014 1.1409 H 1 noname 0.0317 48 H13 11.4316 -7.3243 0.2489 H 1 noname 0.0317 49 H14 9.5215 -3.1642 -4.9373 H 1 noname 0.0449 50 H15 11.0986 -2.4841 -4.5582 H 1 noname 0.0449 51 H16 8.7384 -4.9802 -3.5592 H 1 noname 0.0399 52 H17 9.6815 -5.3542 -2.1071 H 1 noname 0.0399 53 H18 8.4064 -4.1132 -2.0561 H 1 noname 0.0399 54 H19 12.4147 -7.7263 -1.7730 H 1 noname 0.0567 55 H20 13.7737 -8.4914 -0.8980 H 1 noname 0.0567 56 H21 10.4025 -5.3932 -5.0452 H 1 noname 0.0443 57 H22 11.4625 -4.3652 -6.0172 H 1 noname 0.0443 58 H23 13.5405 -6.7172 -3.9641 H 1 noname 0.0394 59 H24 11.8645 -7.0842 -4.4021 H 1 noname 0.0394 60 H25 12.9755 -6.4232 -5.6242 H 1 noname 0.0394 61 H26 14.2685 -4.4721 -3.7171 H 1 noname 0.0394 62 H27 13.7645 -4.0921 -5.3791 H 1 noname 0.0394 63 H28 13.1745 -3.1170 -4.0171 H 1 noname 0.0394 @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 51 1 51 29 52 1 52 29 53 1 53 30 31 1 54 31 54 1 55 31 55 1 56 32 33 1 57 32 56 1 58 32 57 1 59 33 34 1 60 33 35 1 61 34 58 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1