@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439758 76 80 1 SMALL USER_CHARGES @ATOM 1 S1 10.4674 -11.0017 10.1113 S.2 1 noname -0.0970 2 C1 8.8794 -10.4716 10.5534 C.2 1 noname 0.0307 3 N1 8.5533 -10.5046 11.8594 N.3 1 noname 0.0373 4 N2 7.9803 -10.0556 9.6274 N.3 1 noname -0.1650 5 N3 7.4192 -10.1335 12.2695 N.2 1 noname -0.2776 6 C2 8.2163 -9.9995 8.2965 C.2 1 noname -0.0147 7 C3 7.0802 -10.1605 13.5035 C.2 1 noname 0.0283 8 C4 7.3152 -10.6395 7.4255 C.2 1 noname 0.0236 9 C5 9.3022 -9.2794 7.7585 C.2 1 noname -0.0305 10 C6 5.8311 -9.7564 13.9416 C.2 1 noname 0.0134 11 C7 7.5142 -10.5924 6.0326 C.2 1 noname 0.0611 12 C8 9.4992 -9.2254 6.3676 C.2 1 noname -0.0018 13 C9 4.9541 -8.9454 13.1747 C.2 1 noname 0.0582 14 C10 5.4141 -10.1714 15.2256 C.2 1 noname -0.0082 15 F1 6.6581 -11.1903 5.2517 F 1 noname -0.1536 16 C11 8.6192 -9.8943 5.4977 C.2 1 noname 0.0489 17 F2 5.2721 -8.5043 11.9877 F 1 noname -0.1588 18 C12 3.6970 -8.5744 13.6857 C.2 1 noname 0.0479 19 C13 4.1581 -9.8004 15.7327 C.2 1 noname -0.0059 20 O1 8.8561 -9.8073 4.1527 O.3 1 noname -0.1904 21 C14 3.2970 -9.0013 14.9628 C.2 1 noname 0.0430 22 C15 9.0580 -10.9192 3.3787 C.2 1 noname 0.0164 23 F3 2.1319 -8.6533 15.4308 F 1 noname -0.1629 24 C16 8.3080 -11.0892 2.1928 C.2 1 noname 0.0037 25 C17 10.0240 -11.8792 3.7368 C.2 1 noname -0.0059 26 C18 8.5429 -12.2482 1.4078 C.2 1 noname 0.0407 27 C19 7.3359 -10.1591 1.7738 C.2 1 noname 0.0234 28 C20 10.2180 -13.0021 2.9198 C.2 1 noname -0.0051 29 N4 9.4769 -13.1501 1.7948 N.2 1 noname -0.2634 30 C21 7.8008 -12.4671 0.2349 C.2 1 noname 0.0346 31 C22 6.6039 -10.3721 0.5909 C.2 1 noname 0.0426 32 C23 6.8248 -11.5420 -0.1670 C.2 1 noname 0.0550 33 O2 5.6818 -9.4380 0.2309 O.3 1 noname -0.2657 34 O3 6.1087 -11.8290 -1.2850 O.3 1 noname -0.2611 35 C24 5.8438 -8.7390 -1.0059 C.3 1 noname 0.0424 36 C25 4.7007 -12.0519 -1.1629 C.3 1 noname 0.0547 37 C26 4.1926 -12.7349 -2.4399 C.3 1 noname -0.0162 38 C27 5.0196 -13.9928 -2.7609 C.3 1 noname 0.0004 39 N5 5.1905 -14.8538 -1.5708 N.3 1 noname -0.3031 40 C28 3.9414 -15.5747 -1.2488 C.3 1 noname -0.0018 41 C29 6.2905 -15.8127 -1.7937 C.3 1 noname -0.0018 42 C30 4.1134 -16.3857 0.0432 C.3 1 noname -0.0403 43 C31 6.5474 -16.6297 -0.5187 C.3 1 noname -0.0403 44 C32 5.2724 -17.3796 -0.1097 C.3 1 noname -0.0509 45 H1 9.2142 -10.8175 12.4965 H 1 noname 0.1579 46 H2 7.0912 -9.8275 9.9425 H 1 noname 0.1360 47 H3 7.7391 -10.5005 14.1666 H 1 noname 0.0860 48 H4 6.5142 -11.1444 7.8056 H 1 noname 0.0671 49 H5 9.9492 -8.7904 8.3776 H 1 noname 0.0640 50 H6 10.2892 -8.7023 5.9886 H 1 noname 0.0651 51 H7 6.0250 -10.7533 15.8017 H 1 noname 0.0631 52 H8 3.0730 -7.9883 13.1288 H 1 noname 0.0684 53 H9 3.8751 -10.1133 16.6628 H 1 noname 0.0653 54 H10 10.5829 -11.7611 4.5828 H 1 noname 0.0666 55 H11 7.1529 -9.3201 2.3259 H 1 noname 0.0659 56 H12 10.9149 -13.7041 3.1679 H 1 noname 0.0840 57 H13 7.9598 -13.3101 -0.3190 H 1 noname 0.0674 58 H14 5.0397 -8.0100 -1.1049 H 1 noname 0.0535 59 H15 6.7997 -8.2120 -1.0179 H 1 noname 0.0535 60 H16 5.7987 -9.4250 -1.8529 H 1 noname 0.0535 61 H17 4.4916 -12.7049 -0.3119 H 1 noname 0.0572 62 H18 4.1746 -11.1069 -1.0229 H 1 noname 0.0572 63 H19 3.1436 -13.0008 -2.3108 H 1 noname 0.0303 64 H20 4.2756 -12.0368 -3.2728 H 1 noname 0.0303 65 H21 4.5405 -14.5488 -3.5678 H 1 noname 0.0431 66 H22 5.9995 -13.6598 -3.1068 H 1 noname 0.0431 67 H23 3.6734 -16.2467 -2.0657 H 1 noname 0.0430 68 H24 3.1294 -14.8637 -1.0957 H 1 noname 0.0430 69 H25 6.0434 -16.4867 -2.6157 H 1 noname 0.0430 70 H26 7.2045 -15.2707 -2.0417 H 1 noname 0.0430 71 H27 4.3244 -15.7056 0.8702 H 1 noname 0.0279 72 H28 3.1934 -16.9316 0.2552 H 1 noname 0.0279 73 H29 7.3474 -17.3476 -0.7026 H 1 noname 0.0279 74 H30 6.8494 -15.9577 0.2853 H 1 noname 0.0279 75 H31 5.4393 -17.8956 0.8363 H 1 noname 0.0267 76 H32 5.0213 -18.1126 -0.8776 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 45 1 6 4 6 1 7 4 46 1 8 5 7 2 9 6 8 2 10 6 9 1 11 7 10 1 12 7 47 1 13 8 11 1 14 8 48 1 15 9 12 2 16 9 49 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 16 2 21 12 16 1 22 12 50 1 23 13 17 1 24 13 18 1 25 14 19 2 26 14 51 1 27 16 20 1 28 18 21 2 29 18 52 1 30 19 21 1 31 19 53 1 32 20 22 1 33 21 23 1 34 22 24 1 35 22 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