@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439764 75 79 1 SMALL USER_CHARGES @ATOM 1 F1 5.7253 -11.8279 5.1958 F 1 noname -0.1536 2 C1 6.5702 -11.2858 6.0279 C.2 1 noname 0.0621 3 C2 7.6682 -10.5337 5.5560 C.2 1 noname 0.0523 4 C3 6.3692 -11.4458 7.4110 C.2 1 noname 0.0275 5 O1 7.8842 -10.3237 4.2230 O.3 1 noname -0.1901 6 C4 8.5482 -9.9407 6.4790 C.2 1 noname -0.0008 7 C5 7.2552 -10.8557 8.3331 C.2 1 noname -0.0130 8 C6 8.1812 -11.3427 3.3560 C.2 1 noname 0.0164 9 C7 8.3542 -10.1146 7.8611 C.2 1 noname -0.0266 10 N1 7.0821 -11.0057 9.6692 N.3 1 noname -0.1294 11 C8 7.5121 -11.4156 2.1140 C.2 1 noname 0.0038 12 C9 9.1812 -12.2887 3.6630 C.2 1 noname -0.0059 13 C10 5.9840 -10.5956 10.3533 C.2 1 noname 0.0847 14 C11 7.8791 -12.4406 1.2070 C.2 1 noname 0.0407 15 C12 6.4860 -10.5155 1.7520 C.2 1 noname 0.0234 16 C13 9.4912 -13.2937 2.7341 C.2 1 noname -0.0051 17 O2 5.0330 -10.0065 9.7923 O.2 1 noname -0.2617 18 N2 5.8770 -10.8066 11.6794 N.3 1 noname 0.0754 19 N3 8.8411 -13.3336 1.5461 N.2 1 noname -0.2634 20 C14 7.2510 -12.5336 -0.0439 C.2 1 noname 0.0346 21 C15 5.8400 -10.6125 0.5050 C.2 1 noname 0.0426 22 N4 6.7570 -11.4275 12.3394 N.2 1 noname -0.2645 23 C16 6.2470 -11.6155 -0.4059 C.2 1 noname 0.0550 24 O3 4.8449 -9.6994 0.2841 O.3 1 noname -0.2657 25 C17 6.6199 -11.6675 13.5895 C.2 1 noname 0.0242 26 O4 5.6849 -11.7484 -1.6358 O.3 1 noname -0.2611 27 C18 3.9668 -9.7374 -0.8428 C.3 1 noname 0.0424 28 C19 7.5649 -12.3645 14.3136 C.2 1 noname 0.0010 29 C20 6.4459 -11.3394 -2.7788 C.3 1 noname 0.0547 30 C21 8.7609 -12.8454 13.7396 C.2 1 noname 0.0191 31 C22 7.3439 -12.6294 15.6807 C.2 1 noname -0.0190 32 C23 5.8298 -11.9564 -4.0418 C.3 1 noname -0.0162 33 N5 9.6489 -13.5424 14.4927 N.2 1 noname -0.2477 34 C24 8.2809 -13.3514 16.4358 C.2 1 noname -0.0199 35 C25 5.8608 -13.4934 -3.9658 C.3 1 noname 0.0004 36 C26 9.4488 -13.8084 15.8068 C.2 1 noname 0.0028 37 N6 7.2058 -14.0054 -3.6207 N.3 1 noname -0.3031 38 C27 7.1188 -15.4273 -3.2317 C.3 1 noname -0.0018 39 C28 8.1538 -13.8373 -4.7437 C.3 1 noname -0.0018 40 C29 8.4898 -15.9453 -2.7746 C.3 1 noname -0.0403 41 C30 9.5588 -14.3022 -4.3327 C.3 1 noname -0.0403 42 C31 9.5208 -15.7723 -3.8976 C.3 1 noname -0.0509 43 H1 5.5751 -11.9917 7.7480 H 1 noname 0.0671 44 H2 9.3352 -9.3836 6.1451 H 1 noname 0.0651 45 H3 9.0072 -9.6906 8.5202 H 1 noname 0.0640 46 H4 7.8031 -11.4046 10.1803 H 1 noname 0.1385 47 H5 9.6852 -12.2456 4.5491 H 1 noname 0.0666 48 H6 6.1940 -9.7875 2.4061 H 1 noname 0.0659 49 H7 10.2082 -13.9876 2.9441 H 1 noname 0.0840 50 H8 5.0799 -10.4905 12.1334 H 1 noname 0.1604 51 H9 7.5210 -13.2696 -0.6969 H 1 noname 0.0674 52 H10 5.7969 -11.3505 14.0486 H 1 noname 0.0860 53 H11 3.2147 -8.9573 -0.7277 H 1 noname 0.0535 54 H12 4.5198 -9.5523 -1.7618 H 1 noname 0.0535 55 H13 3.4627 -10.7034 -0.9018 H 1 noname 0.0535 56 H14 6.4278 -10.2523 -2.8618 H 1 noname 0.0572 57 H15 7.4839 -11.6674 -2.7008 H 1 noname 0.0572 58 H16 8.9678 -12.6784 12.7537 H 1 noname 0.0846 59 H17 6.4908 -12.2983 16.1358 H 1 noname 0.0630 60 H18 4.7948 -11.6253 -4.1368 H 1 noname 0.0303 61 H19 6.3848 -11.6173 -4.9158 H 1 noname 0.0303 62 H20 8.1158 -13.5414 17.4239 H 1 noname 0.0638 63 H21 5.1537 -13.7953 -3.1907 H 1 noname 0.0431 64 H22 5.5287 -13.9124 -4.9168 H 1 noname 0.0431 65 H23 10.1428 -14.3374 16.3339 H 1 noname 0.0839 66 H24 6.7647 -16.0253 -4.0736 H 1 noname 0.0430 67 H25 6.4187 -15.5353 -2.4026 H 1 noname 0.0430 68 H26 7.8187 -14.4143 -5.6067 H 1 noname 0.0430 69 H27 8.2188 -12.7872 -5.0247 H 1 noname 0.0430 70 H28 8.8127 -15.3852 -1.8955 H 1 noname 0.0279 71 H29 8.4117 -17.0013 -2.5145 H 1 noname 0.0279 72 H30 9.9147 -13.6872 -3.5046 H 1 noname 0.0279 73 H31 10.2398 -14.1912 -5.1767 H 1 noname 0.0279 74 H32 9.2427 -16.3962 -4.7476 H 1 noname 0.0267 75 H33 10.5057 -16.0732 -3.5395 H 1 noname 0.0267 @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 43 1 8 5 8 1 9 6 9 2 10 6 44 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 45 1 16 10 13 1 17 10 46 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 47 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 48 1 28 16 19 2 29 16 49 1 30 18 22 1 31 18 50 1 32 20 23 1 33 20 51 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 52 1 41 26 29 1 42 27 53 1 43 27 54 1 44 27 55 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 56 1 49 29 57 1 50 30 33 1 51 30 58 1 52 31 34 2 53 31 59 1 54 32 35 1 55 32 60 1 56 32 61 1 57 33 36 2 58 34 36 1 59 34 62 1 60 35 37 1 61 35 63 1 62 35 64 1 63 36 65 1 64 37 38 1 65 37 39 1 66 38 40 1 67 38 66 1 68 38 67 1 69 39 41 1 70 39 68 1 71 39 69 1 72 40 42 1 73 40 70 1 74 40 71 1 75 41 42 1 76 41 72 1 77 41 73 1 78 42 74 1 79 42 75 1 @SUBSTRUCTURE 1 noname 1