@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439776 76 80 1 SMALL USER_CHARGES @ATOM 1 F1 2.3727 -6.0713 12.7883 F 1 noname -0.1508 2 C1 2.9766 -6.8953 13.6014 C.2 1 noname 0.0761 3 C2 2.6125 -6.9733 14.9595 C.2 1 noname 0.0760 4 C3 4.0046 -7.7163 13.1024 C.2 1 noname 0.0296 5 F2 1.6584 -6.2262 15.4456 F 1 noname -0.1508 6 C4 3.2825 -7.8702 15.8096 C.2 1 noname 0.0132 7 C5 4.6816 -8.6253 13.9475 C.2 1 noname -0.0213 8 C6 4.3095 -8.6872 15.3076 C.2 1 noname -0.0245 9 C7 5.6816 -9.4563 13.4766 C.2 1 noname 0.0153 10 N1 6.0246 -9.4823 12.2425 N.2 1 noname -0.2660 11 N2 6.9246 -10.2503 11.7965 N.3 1 noname 0.0752 12 C8 7.2676 -10.2703 10.4945 C.2 1 noname 0.0847 13 O1 8.1526 -11.0833 10.1435 O.2 1 noname -0.2617 14 N3 6.6725 -9.4222 9.6155 N.3 1 noname -0.1294 15 C9 6.9224 -9.3391 8.2845 C.2 1 noname -0.0130 16 C10 7.0364 -8.0610 7.7075 C.2 1 noname 0.0275 17 C11 7.0144 -10.4751 7.4545 C.2 1 noname -0.0266 18 C12 7.2683 -7.9179 6.3274 C.2 1 noname 0.0621 19 C13 7.2323 -10.3320 6.0734 C.2 1 noname -0.0008 20 F3 7.3723 -6.7168 5.8275 F 1 noname -0.1536 21 C14 7.3773 -9.0509 5.4964 C.2 1 noname 0.0523 22 O2 7.5793 -8.8318 4.1544 O.3 1 noname -0.1901 23 C15 7.9093 -9.7809 3.2244 C.2 1 noname 0.0164 24 C16 7.1162 -9.9218 2.0653 C.2 1 noname 0.0038 25 C17 9.0603 -10.5788 3.3824 C.2 1 noname -0.0059 26 C18 7.4852 -10.8969 1.1044 C.2 1 noname 0.0407 27 C19 5.9711 -9.1317 1.8354 C.2 1 noname 0.0234 28 C20 9.3793 -11.5288 2.4005 C.2 1 noname -0.0051 29 N4 8.5892 -11.6589 1.3074 N.2 1 noname -0.2634 30 C21 6.7101 -11.0768 -0.0526 C.2 1 noname 0.0346 31 C22 5.2050 -9.2987 0.6684 C.2 1 noname 0.0426 32 C23 5.5630 -10.2877 -0.2735 C.2 1 noname 0.0550 33 O3 4.1009 -8.5156 0.5234 O.3 1 noname -0.2657 34 O4 4.7679 -10.4667 -1.3646 O.3 1 noname -0.2611 35 C24 3.9778 -7.6565 -0.6125 C.3 1 noname 0.0424 36 C25 4.4838 -11.7787 -1.8615 C.3 1 noname 0.0547 37 C26 3.2547 -11.7227 -2.7825 C.3 1 noname -0.0162 38 C27 2.1096 -10.9046 -2.1585 C.3 1 noname 0.0004 39 N5 1.9645 -11.1765 -0.7133 N.3 1 noname -0.3031 40 C28 1.3744 -12.5066 -0.4623 C.3 1 noname -0.0018 41 C29 1.1514 -10.1265 -0.0703 C.3 1 noname -0.0018 42 C30 1.3754 -12.7985 1.0468 C.3 1 noname -0.0403 43 C31 1.1524 -10.3284 1.4518 C.3 1 noname -0.0403 44 C32 0.5883 -11.7144 1.7969 C.3 1 noname -0.0509 45 H1 4.2566 -7.6522 12.1154 H 1 noname 0.0661 46 H2 3.0224 -7.9322 16.7947 H 1 noname 0.0654 47 H3 4.7815 -9.3342 15.9407 H 1 noname 0.0630 48 H4 6.1466 -10.0643 14.1106 H 1 noname 0.0859 49 H5 7.3756 -10.8573 12.4036 H 1 noname 0.1604 50 H6 6.0384 -8.7891 9.9876 H 1 noname 0.1385 51 H7 6.9553 -7.2299 8.2966 H 1 noname 0.0671 52 H8 6.9114 -11.4101 7.8515 H 1 noname 0.0640 53 H9 7.2803 -11.1680 5.4925 H 1 noname 0.0651 54 H10 9.6563 -10.4698 4.2025 H 1 noname 0.0666 55 H11 5.6880 -8.4257 2.5175 H 1 noname 0.0659 56 H12 10.2043 -12.1198 2.5075 H 1 noname 0.0840 57 H13 6.9790 -11.7858 -0.7355 H 1 noname 0.0674 58 H14 3.0707 -7.0624 -0.5045 H 1 noname 0.0535 59 H15 4.8348 -6.9834 -0.6715 H 1 noname 0.0535 60 H16 3.9068 -8.2345 -1.5335 H 1 noname 0.0535 61 H17 5.3379 -12.1657 -2.4195 H 1 noname 0.0572 62 H18 4.2618 -12.4528 -1.0314 H 1 noname 0.0572 63 H19 3.5387 -11.2596 -3.7285 H 1 noname 0.0303 64 H20 2.9127 -12.7387 -2.9805 H 1 noname 0.0303 65 H21 2.3496 -9.8495 -2.2994 H 1 noname 0.0431 66 H22 1.1765 -11.1175 -2.6835 H 1 noname 0.0431 67 H23 1.9655 -13.2765 -0.9582 H 1 noname 0.0430 68 H24 0.3523 -12.5455 -0.8422 H 1 noname 0.0430 69 H25 1.5784 -9.1464 -0.2852 H 1 noname 0.0430 70 H26 0.1263 -10.1564 -0.4452 H 1 noname 0.0430 71 H27 0.9183 -13.7715 1.2298 H 1 noname 0.0279 72 H28 2.4044 -12.8135 1.4078 H 1 noname 0.0279 73 H29 0.5393 -9.5593 1.9219 H 1 noname 0.0279 74 H30 2.1744 -10.2484 1.8228 H 1 noname 0.0279 75 H31 -0.4616 -11.7614 1.5039 H 1 noname 0.0267 76 H32 0.6673 -11.8824 2.8710 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 45 1 8 6 8 2 9 6 46 1 10 7 9 1 11 7 8 1 12 8 47 1 13 9 10 2 14 9 48 1 15 10 11 1 16 11 12 1 17 11 49 1 18 12 13 2 19 12 14 1 20 14 15 1 21 14 50 1 22 15 16 2 23 15 17 1 24 16 18 1 25 16 51 1 26 17 19 2 27 17 52 1 28 18 20 1 29 18 21 2 30 19 21 1 31 19 53 1 32 21 22 1 33 22 23 1 34 23 24 1 35 23 25 2 36 24 26 1 37 24 27 2 38 25 28 1 39 25 54 1 40 26 29 1 41 26 30 2 42 27 31 1 43 27 55 1 44 28 29 2 45 28 56 1 46 30 32 1 47 30 57 1 48 31 33 1 49 31 32 2 50 32 34 1 51 33 35 1 52 34 36 1 53 35 58 1 54 35 59 1 55 35 60 1 56 36 37 1 57 36 61 1 58 36 62 1 59 37 38 1 60 37 63 1 61 37 64 1 62 38 39 1 63 38 65 1 64 38 66 1 65 39 40 1 66 39 41 1 67 40 42 1 68 40 67 1 69 40 68 1 70 41 43 1 71 41 69 1 72 41 70 1 73 42 44 1 74 42 71 1 75 42 72 1 76 43 44 1 77 43 73 1 78 43 74 1 79 44 75 1 80 44 76 1 @SUBSTRUCTURE 1 noname 1