@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439768 78 82 1 SMALL USER_CHARGES @ATOM 1 F1 24.3750 -7.3749 1.6648 F 1 noname -0.1536 2 C1 24.9899 -7.3148 2.8128 C.2 1 noname 0.0621 3 C2 24.7069 -8.2508 3.8299 C.2 1 noname 0.0523 4 C3 25.9389 -6.2997 3.0349 C.2 1 noname 0.0275 5 O1 23.7808 -9.2388 3.6540 O.3 1 noname -0.1901 6 C4 25.3619 -8.1458 5.0700 C.2 1 noname -0.0008 7 C5 26.6199 -6.2127 4.2629 C.2 1 noname -0.0130 8 C6 24.0478 -10.3377 2.8810 C.2 1 noname 0.0164 9 C7 26.3149 -7.1367 5.2851 C.2 1 noname -0.0266 10 N1 27.5269 -5.2156 4.4310 N.3 1 noname -0.1294 11 C8 23.1337 -10.7167 1.8730 C.2 1 noname 0.0038 12 C9 25.1978 -11.1217 3.1071 C.2 1 noname -0.0059 13 C10 28.7699 -5.3586 4.9610 C.2 1 noname 0.0847 14 C11 23.4077 -11.8807 1.1111 C.2 1 noname 0.0407 15 C12 21.9736 -9.9676 1.5911 C.2 1 noname 0.0234 16 C13 25.4197 -12.2627 2.3231 C.2 1 noname -0.0051 17 O2 29.2049 -6.4666 5.3501 O.2 1 noname -0.2617 18 N2 29.6029 -4.3065 5.0641 N.3 1 noname 0.0752 19 N3 24.5287 -12.6027 1.3611 N.2 1 noname -0.2634 20 C14 22.5226 -12.2857 0.0991 C.2 1 noname 0.0346 21 C15 21.0885 -10.3646 0.5661 C.2 1 noname 0.0426 22 N4 29.2718 -3.1354 4.7201 N.2 1 noname -0.2659 23 C16 21.3605 -11.5406 -0.1638 C.2 1 noname 0.0550 24 O3 19.9754 -9.6476 0.2281 O.3 1 noname -0.2657 25 C17 30.1108 -2.1324 4.8072 C.2 1 noname 0.0187 26 O4 20.5374 -11.9646 -1.1608 O.3 1 noname -0.2611 27 C18 19.6684 -8.3765 0.8062 C.3 1 noname 0.0424 28 C19 29.7538 -0.8143 4.4542 C.2 1 noname -0.0001 29 C20 19.2193 -12.4115 -0.8297 C.3 1 noname 0.0547 30 C21 30.7187 0.2117 4.5412 C.2 1 noname -0.0101 31 C22 28.4527 -0.4822 4.0192 C.2 1 noname -0.0101 32 C23 18.4623 -12.7635 -2.1177 C.3 1 noname -0.0162 33 C24 30.3907 1.5348 4.1992 C.2 1 noname 0.0332 34 C25 28.1276 0.8438 3.6822 C.2 1 noname 0.0332 35 C26 18.3012 -11.5194 -3.0077 C.3 1 noname 0.0004 36 C27 29.0916 1.8738 3.7623 C.2 1 noname 0.0410 37 N5 17.6921 -11.8594 -4.3117 N.3 1 noname -0.3031 38 N6 28.7766 3.1619 3.4253 N.2 1 noname -0.0146 39 C28 16.2430 -12.1254 -4.1686 C.3 1 noname -0.0018 40 C29 17.9071 -10.7433 -5.2577 C.3 1 noname -0.0018 41 O5 27.6755 3.4719 3.0523 O.2 1 noname -0.1447 42 O6 29.5896 4.0520 3.4823 O.3 1 noname -0.1447 43 C30 15.6310 -12.5253 -5.5186 C.3 1 noname -0.0403 44 C31 17.3621 -11.1043 -6.6467 C.3 1 noname -0.0403 45 C32 15.8640 -11.4192 -6.5566 C.3 1 noname -0.0509 46 H1 26.1409 -5.6266 2.2929 H 1 noname 0.0671 47 H2 25.1508 -8.8097 5.8151 H 1 noname 0.0651 48 H3 26.7858 -7.0756 6.1881 H 1 noname 0.0640 49 H4 27.2928 -4.3355 4.0980 H 1 noname 0.1385 50 H5 25.8618 -10.8687 3.8381 H 1 noname 0.0666 51 H6 21.7776 -9.1206 2.1251 H 1 noname 0.0659 52 H7 26.2477 -12.8387 2.4781 H 1 noname 0.0840 53 H8 30.4918 -4.4615 5.4201 H 1 noname 0.1604 54 H9 22.7215 -13.1247 -0.4468 H 1 noname 0.0674 55 H10 31.0608 -2.3173 5.1412 H 1 noname 0.0859 56 H11 18.7563 -7.9944 0.3482 H 1 noname 0.0535 57 H12 19.5073 -8.4774 1.8803 H 1 noname 0.0535 58 H13 20.4794 -7.6704 0.6202 H 1 noname 0.0535 59 H14 19.2803 -13.3015 -0.2017 H 1 noname 0.0572 60 H15 18.6633 -11.6374 -0.2987 H 1 noname 0.0572 61 H16 31.6697 0.0037 4.8512 H 1 noname 0.0630 62 H17 27.7306 -1.2012 3.9502 H 1 noname 0.0630 63 H18 19.0163 -13.5295 -2.6607 H 1 noname 0.0303 64 H19 17.4842 -13.1565 -1.8457 H 1 noname 0.0303 65 H20 31.1087 2.2579 4.2703 H 1 noname 0.0647 66 H21 27.1786 1.0588 3.3742 H 1 noname 0.0647 67 H22 17.6942 -10.7744 -2.4896 H 1 noname 0.0431 68 H23 19.2942 -11.1004 -3.1767 H 1 noname 0.0431 69 H24 15.7320 -11.2373 -3.7886 H 1 noname 0.0430 70 H25 16.0820 -12.9473 -3.4726 H 1 noname 0.0430 71 H26 17.4111 -9.8392 -4.8966 H 1 noname 0.0430 72 H27 18.9751 -10.5443 -5.3536 H 1 noname 0.0430 73 H28 16.0950 -13.4503 -5.8636 H 1 noname 0.0279 74 H29 14.5599 -12.6883 -5.3976 H 1 noname 0.0279 75 H30 17.8960 -11.9773 -7.0256 H 1 noname 0.0279 76 H31 17.5170 -10.2672 -7.3276 H 1 noname 0.0279 77 H32 15.3199 -10.5211 -6.2596 H 1 noname 0.0267 78 H33 15.5019 -11.7512 -7.5306 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 46 1 8 5 8 1 9 6 9 2 10 6 47 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 48 1 16 10 13 1 17 10 49 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 50 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 51 1 28 16 19 2 29 16 52 1 30 18 22 1 31 18 53 1 32 20 23 1 33 20 54 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 55 1 41 26 29 1 42 27 56 1 43 27 57 1 44 27 58 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 59 1 49 29 60 1 50 30 33 1 51 30 61 1 52 31 34 2 53 31 62 1 54 32 35 1 55 32 63 1 56 32 64 1 57 33 36 2 58 33 65 1 59 34 36 1 60 34 66 1 61 35 37 1 62 35 67 1 63 35 68 1 64 36 38 1 65 37 39 1 66 37 40 1 67 38 41 2 68 38 42 1 69 39 43 1 70 39 69 1 71 39 70 1 72 40 44 1 73 40 71 1 74 40 72 1 75 43 45 1 76 43 73 1 77 43 74 1 78 44 45 1 79 44 75 1 80 44 76 1 81 45 77 1 82 45 78 1 @SUBSTRUCTURE 1 noname 1