@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444658 71 75 1 SMALL USER_CHARGES @ATOM 1 F1 13.4067 -11.4457 14.4775 F 1 noname -0.2495 2 C1 14.4907 -11.6087 13.6525 C.3 1 noname 0.1022 3 C2 14.4757 -10.5376 12.5496 C.3 1 noname 0.0269 4 N1 15.5167 -10.7846 11.5296 N.3 1 noname -0.2981 5 C3 16.8686 -10.5235 12.0667 C.3 1 noname 0.0112 6 C4 15.2806 -9.9045 10.3677 C.3 1 noname 0.0112 7 C5 17.9256 -10.7795 10.9827 C.3 1 noname 0.0114 8 C6 16.3386 -10.1525 9.2837 C.3 1 noname 0.0114 9 N2 17.6906 -9.8974 9.8237 N.3 1 noname -0.2965 10 C7 18.7295 -10.1324 8.7958 C.3 1 noname 0.0235 11 C8 18.7595 -9.0373 7.8068 C.2 1 noname -0.0260 12 C9 19.0675 -7.7273 8.2199 C.2 1 noname -0.0365 13 C10 18.4795 -9.2802 6.4489 C.2 1 noname -0.0365 14 C11 19.0964 -6.6752 7.2899 C.2 1 noname -0.0098 15 C12 18.5054 -8.2272 5.5189 C.2 1 noname -0.0098 16 C13 18.8174 -6.9101 5.9259 C.2 1 noname -0.0095 17 C14 18.8454 -5.8551 4.9850 C.2 1 noname 0.0844 18 O1 18.1703 -5.9561 3.9340 O.2 1 noname -0.2776 19 N3 19.6293 -4.7640 5.2060 N.3 1 noname -0.1407 20 C15 19.7773 -3.6940 4.3831 C.2 1 noname -0.0318 21 C16 18.7012 -3.0819 3.7061 C.2 1 noname -0.0319 22 C17 21.0662 -3.1479 4.2481 C.2 1 noname -0.0566 23 C18 18.9082 -1.9609 2.8722 C.2 1 noname -0.0284 24 C19 21.2812 -2.0249 3.4331 C.2 1 noname -0.0595 25 N4 17.8852 -1.3378 2.2272 N.3 1 noname 0.0308 26 C20 20.2092 -1.4248 2.7432 C.2 1 noname -0.0526 27 C21 16.8601 -1.9298 1.5702 C.2 1 noname 0.0896 28 C22 20.4542 -0.2458 1.8932 C.3 1 noname 0.0016 29 N5 16.7151 -3.2738 1.4603 N.2 1 noname -0.2179 30 N6 15.9380 -1.1337 0.9832 N.2 1 noname -0.2311 31 C23 15.6850 -3.8717 0.8033 C.2 1 noname 0.0302 32 C24 14.8840 -1.6457 0.3063 C.2 1 noname 0.0135 33 C25 15.6300 -5.2947 0.7593 C.2 1 noname 0.0043 34 C26 14.7249 -3.0327 0.1983 C.2 1 noname -0.0140 35 C27 14.4719 -6.0097 0.3724 C.2 1 noname 0.0221 36 C28 16.7569 -6.0677 1.1214 C.2 1 noname -0.0159 37 N7 14.4649 -7.3656 0.3594 N.2 1 noname -0.2467 38 C29 16.7229 -7.4706 1.0994 C.2 1 noname -0.0188 39 C30 15.5409 -8.1106 0.7065 C.2 1 noname 0.0040 40 H1 14.4497 -12.5996 13.1986 H 1 noname 0.0637 41 H2 15.3987 -11.5216 14.2486 H 1 noname 0.0637 42 H3 14.6107 -9.5515 12.9976 H 1 noname 0.0457 43 H4 13.4956 -10.5695 12.0686 H 1 noname 0.0457 44 H5 17.0756 -11.1905 12.9027 H 1 noname 0.0443 45 H6 16.9476 -9.4894 12.4077 H 1 noname 0.0443 46 H7 15.3186 -8.8564 10.6727 H 1 noname 0.0443 47 H8 14.2966 -10.1145 9.9447 H 1 noname 0.0443 48 H9 18.9105 -10.5745 11.4047 H 1 noname 0.0444 49 H10 17.8816 -11.8274 10.6767 H 1 noname 0.0444 50 H11 16.2576 -11.1835 8.9348 H 1 noname 0.0444 51 H12 16.1376 -9.4804 8.4487 H 1 noname 0.0444 52 H13 18.5505 -11.0943 8.3098 H 1 noname 0.0481 53 H14 19.7115 -10.1753 9.2718 H 1 noname 0.0481 54 H15 19.2674 -7.5382 9.2029 H 1 noname 0.0626 55 H16 18.2514 -10.2232 6.1329 H 1 noname 0.0626 56 H17 19.3174 -5.7342 7.6200 H 1 noname 0.0630 57 H18 18.2974 -8.4271 4.5389 H 1 noname 0.0630 58 H19 20.1783 -4.7770 6.0051 H 1 noname 0.1374 59 H20 17.7572 -3.4499 3.8301 H 1 noname 0.0656 60 H21 21.8542 -3.5689 4.7411 H 1 noname 0.0639 61 H22 22.2242 -1.6438 3.3462 H 1 noname 0.0626 62 H23 17.9171 -0.3698 2.1932 H 1 noname 0.1373 63 H24 19.8721 0.5992 2.2643 H 1 noname 0.0280 64 H25 20.1511 -0.4668 0.8683 H 1 noname 0.0280 65 H26 21.5091 0.0311 1.8923 H 1 noname 0.0280 66 H27 14.2070 -1.0177 -0.1256 H 1 noname 0.0841 67 H28 13.9299 -3.4077 -0.3196 H 1 noname 0.0661 68 H29 13.6168 -5.5216 0.1094 H 1 noname 0.0846 69 H30 17.6239 -5.6106 1.4094 H 1 noname 0.0630 70 H31 17.5439 -8.0136 1.3675 H 1 noname 0.0638 71 H32 15.4898 -9.1286 0.6815 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 1 3 2 40 1 4 2 41 1 5 3 4 1 6 3 42 1 7 3 43 1 8 4 5 1 9 4 6 1 10 5 7 1 11 5 44 1 12 5 45 1 13 6 8 1 14 6 46 1 15 6 47 1 16 7 9 1 17 7 48 1 18 7 49 1 19 8 9 1 20 8 50 1 21 8 51 1 22 9 10 1 23 10 11 1 24 10 52 1 25 10 53 1 26 11 12 2 27 11 13 1 28 12 14 1 29 12 54 1 30 13 15 2 31 13 55 1 32 14 16 2 33 14 56 1 34 15 16 1 35 15 57 1 36 16 17 1 37 17 18 2 38 17 19 1 39 19 20 1 40 19 58 1 41 20 21 2 42 20 22 1 43 21 23 1 44 21 59 1 45 22 24 2 46 22 60 1 47 23 25 1 48 23 26 2 49 24 26 1 50 24 61 1 51 25 27 1 52 25 62 1 53 26 28 1 54 27 29 2 55 27 30 1 56 28 63 1 57 28 64 1 58 28 65 1 59 29 31 1 60 30 32 2 61 31 33 1 62 31 34 2 63 32 34 1 64 32 66 1 65 33 35 2 66 33 36 1 67 34 67 1 68 35 37 1 69 35 68 1 70 36 38 2 71 36 69 1 72 37 39 2 73 38 39 1 74 38 70 1 75 39 71 1 @SUBSTRUCTURE 1 noname 1