@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439757 78 82 1 SMALL USER_CHARGES @ATOM 1 S1 22.1334 -7.6063 9.4697 S.2 1 noname -0.0970 2 C1 22.4353 -9.1872 10.1078 C.2 1 noname 0.0307 3 N1 22.1123 -9.4092 11.3968 N.3 1 noname 0.0372 4 N2 22.9393 -10.1902 9.3479 N.3 1 noname -0.1650 5 N3 22.2592 -10.5421 11.9359 N.2 1 noname -0.2774 6 C2 23.2692 -10.1002 8.0369 C.2 1 noname -0.0147 7 C3 21.9262 -10.7801 13.1809 C.2 1 noname 0.0350 8 C4 24.0331 -9.0381 7.5100 C.2 1 noname 0.0236 9 C5 22.8692 -11.1431 7.1820 C.2 1 noname -0.0305 10 C6 22.0821 -12.0590 13.7819 C.2 1 noname 0.0497 11 C7 24.3651 -9.0051 6.1440 C.2 1 noname 0.0611 12 C8 23.1991 -11.1131 5.8171 C.2 1 noname -0.0018 13 C9 21.7181 -12.3570 15.1360 C.2 1 noname 0.0515 14 C10 22.6251 -13.0930 12.9770 C.2 1 noname -0.0153 15 F1 25.0630 -8.0041 5.6831 F 1 noname -0.1536 16 C11 23.9540 -10.0460 5.2861 C.2 1 noname 0.0489 17 N4 21.1820 -11.4580 16.0390 N.2 1 noname -0.0105 18 C12 21.9190 -13.6809 15.6040 C.2 1 noname 0.0308 19 C13 22.8100 -14.3899 13.4701 C.2 1 noname -0.0224 20 O1 24.2700 -9.9530 3.9552 O.3 1 noname -0.1904 21 O2 20.8870 -11.7729 17.1630 O.2 1 noname -0.1438 22 O3 20.9640 -10.3029 15.7980 O.3 1 noname -0.1438 23 C14 22.4550 -14.6859 14.7891 C.2 1 noname -0.0315 24 C15 24.5139 -11.0269 3.1422 C.2 1 noname 0.0164 25 C16 23.8119 -11.1579 1.9242 C.2 1 noname 0.0037 26 C17 25.4959 -11.9769 3.4872 C.2 1 noname -0.0059 27 C18 24.1138 -12.2588 1.0833 C.2 1 noname 0.0407 28 C19 22.8149 -10.2438 1.5273 C.2 1 noname 0.0234 29 C20 25.7558 -13.0458 2.6183 C.2 1 noname -0.0051 30 N5 25.0638 -13.1508 1.4573 N.2 1 noname -0.2634 31 C21 23.4348 -12.4228 -0.1365 C.2 1 noname 0.0346 32 C22 22.1238 -10.4188 0.3163 C.2 1 noname 0.0426 33 C23 22.4517 -11.4988 -0.5335 C.2 1 noname 0.0550 34 O4 21.1518 -9.5217 0.0014 O.3 1 noname -0.2657 35 O5 21.8397 -11.6967 -1.7344 O.3 1 noname -0.2611 36 C24 19.7948 -9.9667 -0.0355 C.3 1 noname 0.0424 37 C25 21.8826 -10.6657 -2.7264 C.3 1 noname 0.0547 38 C26 21.2186 -11.1606 -4.0193 C.3 1 noname -0.0162 39 C27 19.7275 -11.4856 -3.8223 C.3 1 noname 0.0004 40 N6 18.9465 -10.3896 -3.2062 N.3 1 noname -0.3031 41 C28 18.9654 -9.1645 -4.0332 C.3 1 noname -0.0018 42 C29 17.5534 -10.8515 -3.0151 C.3 1 noname -0.0018 43 C30 18.1794 -8.0395 -3.3441 C.3 1 noname -0.0403 44 C31 16.7044 -9.7824 -2.3101 C.3 1 noname -0.0403 45 C32 16.7264 -8.4754 -3.1130 C.3 1 noname -0.0509 46 H1 21.7432 -8.6771 11.9179 H 1 noname 0.1579 47 H2 23.0182 -11.0601 9.7709 H 1 noname 0.1360 48 H3 21.5351 -10.0030 13.7070 H 1 noname 0.0860 49 H4 24.3501 -8.2861 8.1240 H 1 noname 0.0671 50 H5 22.3231 -11.9241 7.5490 H 1 noname 0.0640 51 H6 22.8831 -11.8690 5.2091 H 1 noname 0.0651 52 H7 22.8970 -12.9099 12.0091 H 1 noname 0.0630 53 H8 21.6720 -13.9249 16.5641 H 1 noname 0.0647 54 H9 23.2019 -15.1159 12.8691 H 1 noname 0.0622 55 H10 22.5849 -15.6298 15.1552 H 1 noname 0.0623 56 H11 26.0188 -11.8858 4.3593 H 1 noname 0.0666 57 H12 22.5768 -9.4508 2.1253 H 1 noname 0.0659 58 H13 26.4638 -13.7398 2.8564 H 1 noname 0.0840 59 H14 23.6637 -13.2108 -0.7445 H 1 noname 0.0674 60 H15 19.1627 -9.1307 -0.3345 H 1 noname 0.0535 61 H16 19.6688 -10.7776 -0.7535 H 1 noname 0.0535 62 H17 19.4837 -10.3097 0.9525 H 1 noname 0.0535 63 H18 21.3646 -9.7697 -2.3843 H 1 noname 0.0572 64 H19 22.9206 -10.4106 -2.9463 H 1 noname 0.0572 65 H20 21.3285 -10.4006 -4.7933 H 1 noname 0.0303 66 H21 21.7315 -12.0636 -4.3533 H 1 noname 0.0303 67 H22 19.2975 -11.7425 -4.7922 H 1 noname 0.0431 68 H23 19.6645 -12.3635 -3.1762 H 1 noname 0.0431 69 H24 18.5334 -9.3655 -5.0151 H 1 noname 0.0430 70 H25 19.9894 -8.8165 -4.1611 H 1 noname 0.0430 71 H26 17.1024 -11.0864 -3.9811 H 1 noname 0.0430 72 H27 17.5483 -11.7515 -2.3981 H 1 noname 0.0430 73 H28 18.6464 -7.8074 -2.3861 H 1 noname 0.0279 74 H29 18.1954 -7.1485 -3.9721 H 1 noname 0.0279 75 H30 17.1023 -9.6044 -1.3121 H 1 noname 0.0279 76 H31 15.6763 -10.1364 -2.2241 H 1 noname 0.0279 77 H32 16.2363 -8.6294 -4.0760 H 1 noname 0.0267 78 H33 16.1963 -7.6994 -2.5610 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 46 1 6 4 6 1 7 4 47 1 8 5 7 2 9 6 8 2 10 6 9 1 11 7 10 1 12 7 48 1 13 8 11 1 14 8 49 1 15 9 12 2 16 9 50 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 16 2 21 12 16 1 22 12 51 1 23 13 17 1 24 13 18 1 25 14 19 2 26 14 52 1 27 16 20 1 28 17 21 2 29 17 22 1 30 18 23 2 31 18 53 1 32 19 23 1 33 19 54 1 34 20 24 1 35 23 55 1 36 24 25 1 37 24 26 2 38 25 27 1 39 25 28 2 40 26 29 1 41 26 56 1 42 27 30 1 43 27 31 2 44 28 32 1 45 28 57 1 46 29 30 2 47 29 58 1 48 31 33 1 49 31 59 1 50 32 34 1 51 32 33 2 52 33 35 1 53 34 36 1 54 35 37 1 55 36 60 1 56 36 61 1 57 36 62 1 58 37 38 1 59 37 63 1 60 37 64 1 61 38 39 1 62 38 65 1 63 38 66 1 64 39 40 1 65 39 67 1 66 39 68 1 67 40 41 1 68 40 42 1 69 41 43 1 70 41 69 1 71 41 70 1 72 42 44 1 73 42 71 1 74 42 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