@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446208 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 20.9173 -11.0527 2.9572 Cl 1 noname -0.0405 2 C1 20.7942 -9.6677 1.9983 C.2 1 noname 0.0520 3 N1 20.4532 -9.7937 0.6863 N.2 1 noname -0.2243 4 C2 21.0392 -8.3907 2.5413 C.2 1 noname 0.0303 5 C3 20.3272 -8.7377 -0.1595 C.2 1 noname 0.0216 6 C4 20.9131 -7.2927 1.6794 C.2 1 noname 0.0162 7 C5 20.5571 -7.4477 0.3435 C.2 1 noname 0.0104 8 N2 21.1040 -5.9978 1.9324 N.3 1 noname -0.1312 9 C6 20.4881 -6.1417 -0.3314 C.3 1 noname 0.0963 10 C7 20.8850 -5.2868 0.8135 C.2 1 noname 0.1360 11 C8 19.1201 -5.8267 -0.9883 C.3 1 noname 0.0304 12 C9 21.4239 -5.9937 -1.5483 C.3 1 noname 0.0269 13 O1 21.0569 -4.0498 0.7406 O.2 1 noname -0.2715 14 C10 17.9921 -5.4666 -0.0723 C.2 1 noname 0.0088 15 C11 19.4810 -4.7787 -2.0812 C.3 1 noname 0.0904 16 N3 20.9569 -4.7367 -2.1432 N.3 1 noname -0.3015 17 C12 22.9358 -5.9736 -1.2322 C.3 1 noname -0.0314 18 C13 16.9681 -6.3986 0.2327 C.2 1 noname 0.0571 19 C14 17.9310 -4.1866 0.5206 C.2 1 noname -0.0387 20 C15 18.8980 -5.1117 -3.3951 C.2 1 noname 0.1396 21 C16 23.8648 -5.9586 -2.4721 C.3 1 noname -0.0367 22 F1 17.0121 -7.6005 -0.2831 F 1 noname -0.1561 23 C17 15.9101 -6.0465 1.1027 C.2 1 noname 0.0372 24 C18 16.8850 -3.8346 1.3857 C.2 1 noname -0.0540 25 O2 17.6510 -5.1606 -3.4790 O.2 1 noname -0.2694 26 N4 19.7319 -5.3656 -4.4370 N.3 1 noname -0.1240 27 C19 23.7427 -4.6366 -3.2551 C.3 1 noname -0.0601 28 C20 25.3167 -6.0895 -1.9721 C.3 1 noname -0.0601 29 C21 23.5708 -7.1405 -3.4161 C.3 1 noname -0.0601 30 Cl2 14.6641 -7.1284 1.4947 Cl 1 noname -0.0649 31 C22 15.8751 -4.7615 1.6747 C.2 1 noname -0.0143 32 C23 19.4529 -5.7316 -5.7209 C.2 1 noname 0.0285 33 C24 20.5688 -5.9085 -6.5668 C.2 1 noname 0.0394 34 C25 18.1579 -5.9485 -6.2408 C.2 1 noname -0.0101 35 O3 21.8107 -5.6935 -6.0298 O.3 1 noname -0.2692 36 C26 20.3768 -6.2915 -7.9117 C.2 1 noname 0.0294 37 C27 17.9779 -6.3365 -7.5787 C.2 1 noname -0.0101 38 C28 23.0226 -5.8594 -6.7707 C.3 1 noname 0.0424 39 C29 19.0838 -6.5124 -8.4336 C.2 1 noname 0.0034 40 C30 18.8977 -6.9023 -9.7775 C.2 1 noname 0.0844 41 O4 19.8646 -7.0673 -10.5554 O.2 1 noname -0.2597 42 O5 17.6637 -7.1153 -10.2865 O.3 1 noname -0.2191 43 H1 21.3021 -8.2637 3.5203 H 1 noname 0.0671 44 H2 20.0671 -8.8796 -1.1354 H 1 noname 0.0843 45 H3 21.3770 -5.6257 2.7844 H 1 noname 0.1371 46 H4 18.8420 -6.7396 -1.5202 H 1 noname 0.0389 47 H5 21.2179 -6.8096 -2.2432 H 1 noname 0.0479 48 H6 19.1380 -3.7807 -1.8122 H 1 noname 0.0569 49 H7 21.2399 -4.0047 -1.4851 H 1 noname 0.1233 50 H8 23.1658 -6.8646 -0.6462 H 1 noname 0.0288 51 H9 23.1628 -5.0996 -0.6202 H 1 noname 0.0288 52 H10 18.6530 -3.4946 0.3237 H 1 noname 0.0626 53 H11 16.8590 -2.9046 1.8037 H 1 noname 0.0623 54 H12 20.6768 -5.2766 -4.2310 H 1 noname 0.1372 55 H13 23.8317 -3.7916 -2.5721 H 1 noname 0.0236 56 H14 22.7827 -4.5856 -3.7670 H 1 noname 0.0236 57 H15 24.5356 -4.5746 -4.0010 H 1 noname 0.0236 58 H16 25.4386 -7.0284 -1.4301 H 1 noname 0.0236 59 H17 25.5566 -5.2585 -1.3071 H 1 noname 0.0236 60 H18 26.0046 -6.0775 -2.8190 H 1 noname 0.0236 61 H19 22.6027 -7.0084 -3.8990 H 1 noname 0.0236 62 H20 23.5677 -8.0734 -2.8530 H 1 noname 0.0236 63 H21 24.3367 -7.1944 -4.1900 H 1 noname 0.0236 64 H22 15.1161 -4.4915 2.3037 H 1 noname 0.0639 65 H23 17.3319 -5.8345 -5.6568 H 1 noname 0.0640 66 H24 21.1897 -6.4134 -8.5166 H 1 noname 0.0659 67 H25 17.0279 -6.4894 -7.9237 H 1 noname 0.0631 68 H26 23.8675 -5.6434 -6.1167 H 1 noname 0.0535 69 H27 23.1096 -6.8854 -7.1297 H 1 noname 0.0535 70 H28 23.0466 -5.1694 -7.6156 H 1 noname 0.0535 71 H29 17.6697 -7.3812 -11.2294 H 1 noname 0.2216 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 43 1 7 5 7 2 8 5 44 1 9 6 8 1 10 6 7 1 11 7 9 1 12 8 10 1 13 8 45 1 14 9 11 1 15 9 12 1 16 9 10 1 17 10 13 2 18 11 14 1 19 11 15 1 20 11 46 1 21 12 16 1 22 12 17 1 23 12 47 1 24 14 18 2 25 14 19 1 26 15 20 1 27 15 16 1 28 15 48 1 29 16 49 1 30 17 21 1 31 17 50 1 32 17 51 1 33 18 22 1 34 18 23 1 35 19 24 2 36 19 52 1 37 20 25 2 38 20 26 1 39 21 27 1 40 21 28 1 41 21 29 1 42 23 30 1 43 23 31 2 44 24 31 1 45 24 53 1 46 26 32 1 47 26 54 1 48 27 55 1 49 27 56 1 50 27 57 1 51 28 58 1 52 28 59 1 53 28 60 1 54 29 61 1 55 29 62 1 56 29 63 1 57 31 64 1 58 32 33 2 59 32 34 1 60 33 35 1 61 33 36 1 62 34 37 2 63 34 65 1 64 35 38 1 65 36 39 2 66 36 66 1 67 37 39 1 68 37 67 1 69 38 68 1 70 38 69 1 71 38 70 1 72 39 40 1 73 40 41 2 74 40 42 1 75 42 71 1 @SUBSTRUCTURE 1 noname 1