@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447886 61 66 1 SMALL USER_CHARGES @ATOM 1 F1 17.4122 -9.8233 2.0993 F 1 noname -0.1287 2 C1 18.7022 -9.7803 2.2654 C.2 1 noname 0.0773 3 N1 19.3331 -8.5832 2.2914 N.2 1 noname -0.2397 4 C2 19.4451 -10.9633 2.4054 C.2 1 noname 0.0177 5 C3 20.6731 -8.4781 2.4415 C.2 1 noname 0.0072 6 C4 20.8501 -10.9183 2.5705 C.2 1 noname 0.0017 7 C5 21.4531 -9.6371 2.5755 C.2 1 noname -0.0374 8 N2 21.5961 -12.0782 2.7185 N.3 1 noname -0.1280 9 C6 21.0310 -13.3442 3.1116 C.3 1 noname 0.0300 10 C7 23.0191 -12.1432 2.5155 C.3 1 noname 0.0033 11 C8 21.2400 -14.4062 2.0146 C.3 1 noname 0.0774 12 C9 23.3330 -13.1482 1.3956 C.3 1 noname -0.0375 13 O1 20.7839 -15.6962 2.4456 O.3 1 noname -0.2713 14 C10 22.7440 -14.5261 1.7226 C.3 1 noname -0.0237 15 C11 19.4698 -16.0342 2.6117 C.2 1 noname -0.0021 16 C12 18.3938 -15.3151 2.0507 C.2 1 noname -0.0295 17 C13 19.1988 -17.1842 3.3748 C.2 1 noname -0.0532 18 C14 17.0627 -15.7310 2.2638 C.2 1 noname -0.0226 19 C15 17.8757 -17.6121 3.5798 C.2 1 noname -0.0536 20 N3 16.0116 -15.0640 1.7298 N.3 1 noname -0.0066 21 C16 16.8106 -16.8900 3.0189 C.2 1 noname -0.0699 22 C17 15.6275 -13.7929 2.0279 C.2 1 noname 0.0218 23 C18 16.1755 -12.9498 3.0070 C.2 1 noname 0.0667 24 C19 14.5135 -13.1308 1.5009 C.2 1 noname 0.0619 25 O2 17.1665 -13.1758 3.7350 O.2 1 noname -0.2824 26 N4 15.4275 -11.8537 3.1020 N.3 1 noname 0.0817 27 C20 14.4214 -11.9337 2.2320 C.2 1 noname 0.0739 28 C21 13.6034 -13.5377 0.4799 C.2 1 noname -0.0147 29 O3 13.5694 -11.0276 2.0990 O.2 1 noname -0.2850 30 C22 13.7204 -14.4797 -0.5539 C.2 1 noname -0.0236 31 C23 12.3083 -13.0207 0.3340 C.2 1 noname -0.0808 32 C24 12.4893 -14.5277 -1.2159 C.2 1 noname -0.0830 33 C25 14.7923 -15.2547 -1.0419 C.2 1 noname -0.0371 34 N5 11.6612 -13.6386 -0.6639 N.3 1 noname -0.0528 35 C26 12.2552 -15.3837 -2.3029 C.2 1 noname -0.0434 36 C27 14.5773 -16.1227 -2.1309 C.2 1 noname -0.0536 37 C28 13.3132 -16.1956 -2.7509 C.2 1 noname -0.0511 38 H1 18.9521 -11.8523 2.3545 H 1 noname 0.0687 39 H2 21.1141 -7.5571 2.4645 H 1 noname 0.0840 40 H3 22.4551 -9.5231 2.7125 H 1 noname 0.0655 41 H4 21.5470 -13.6812 4.0126 H 1 noname 0.0461 42 H5 19.9740 -13.2912 3.3616 H 1 noname 0.0461 43 H6 23.4680 -11.1981 2.2166 H 1 noname 0.0434 44 H7 23.5010 -12.4711 3.4386 H 1 noname 0.0434 45 H8 20.7319 -14.1001 1.0986 H 1 noname 0.0622 46 H9 22.9070 -12.7871 0.4586 H 1 noname 0.0280 47 H10 24.4140 -13.2351 1.2826 H 1 noname 0.0280 48 H11 22.8939 -15.1961 0.8746 H 1 noname 0.0294 49 H12 23.2539 -14.9361 2.5947 H 1 noname 0.0294 50 H13 18.5737 -14.4830 1.4888 H 1 noname 0.0666 51 H14 19.9688 -17.7141 3.7848 H 1 noname 0.0650 52 H15 17.6896 -18.4461 4.1379 H 1 noname 0.0624 53 H16 15.4385 -15.5659 1.1339 H 1 noname 0.1343 54 H17 15.8516 -17.2070 3.1679 H 1 noname 0.0639 55 H18 15.5854 -11.1167 3.7111 H 1 noname 0.1407 56 H19 11.8852 -12.3056 0.9250 H 1 noname 0.0795 57 H20 15.7263 -15.1787 -0.6459 H 1 noname 0.0629 58 H21 10.7502 -13.4616 -0.9439 H 1 noname 0.1522 59 H22 11.3442 -15.4106 -2.7609 H 1 noname 0.0642 60 H23 15.3453 -16.6947 -2.4829 H 1 noname 0.0622 61 H24 13.1682 -16.8246 -3.5408 H 1 noname 0.0623 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 38 1 7 5 7 2 8 5 39 1 9 6 8 1 10 6 7 1 11 7 40 1 12 8 9 1 13 8 10 1 14 9 11 1 15 9 41 1 16 9 42 1 17 10 12 1 18 10 43 1 19 10 44 1 20 11 13 1 21 11 14 1 22 11 45 1 23 12 14 1 24 12 46 1 25 12 47 1 26 13 15 1 27 14 48 1 28 14 49 1 29 15 16 2 30 15 17 1 31 16 18 1 32 16 50 1 33 17 19 2 34 17 51 1 35 18 20 1 36 18 21 2 37 19 21 1 38 19 52 1 39 20 22 1 40 20 53 1 41 21 54 1 42 22 23 1 43 22 24 2 44 23 25 2 45 23 26 1 46 24 27 1 47 24 28 1 48 26 27 1 49 26 55 1 50 27 29 2 51 28 30 1 52 28 31 2 53 30 32 2 54 30 33 1 55 31 34 1 56 31 56 1 57 32 35 1 58 32 34 1 59 33 36 2 60 33 57 1 61 34 58 1 62 35 37 2 63 35 59 1 64 36 37 1 65 36 60 1 66 37 61 1 @SUBSTRUCTURE 1 noname 1