@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4184 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.5653 3.0419 0.8940 Cl 1 noname -0.0766 2 C1 4.2453 2.8120 2.5481 C.2 1 noname 0.0158 3 C2 3.2382 1.9311 3.0331 C.2 1 noname 0.0269 4 C3 5.0372 3.5440 3.4521 C.2 1 noname -0.0208 5 C4 2.4502 1.1741 2.1262 C.2 1 noname 0.0579 6 C5 3.0482 1.8101 4.4382 C.2 1 noname 0.0158 7 C6 4.8422 3.4151 4.8342 C.2 1 noname -0.0362 8 C7 2.8411 -0.1248 1.7052 C.2 1 noname 0.1043 9 C8 1.2641 1.7152 1.6122 C.2 1 noname 0.0092 10 Cl2 1.8781 0.7922 5.1353 Cl 1 noname -0.0766 11 C9 3.8511 2.5532 5.3242 C.2 1 noname -0.0208 12 O1 3.8961 -0.6157 2.1693 O.2 1 noname -0.2741 13 N1 2.0771 -0.8388 0.7973 N.3 1 noname -0.1268 14 C10 0.4850 0.9922 0.6862 C.2 1 noname -0.0128 15 C11 0.9080 -0.2997 0.2743 C.2 1 noname 0.0067 16 C12 2.5080 -2.1527 0.3963 C.3 1 noname -0.0003 17 C13 -0.7000 1.5353 0.1583 C.2 1 noname 0.0119 18 C14 0.1109 -0.9906 -0.6665 C.2 1 noname 0.0000 19 N2 -1.4231 0.8253 -0.7386 N.2 1 noname -0.2571 20 C15 -1.0660 -0.4126 -1.1695 C.2 1 noname 0.0334 21 N3 -1.7871 -1.1125 -2.0825 N.3 1 noname -0.0010 22 C16 -2.9342 -0.7155 -2.6904 C.2 1 noname -0.0412 23 C17 -3.9963 -0.0864 -2.0063 C.2 1 noname -0.0466 24 C18 -3.0793 -1.0004 -4.0604 C.2 1 noname -0.0466 25 C19 -5.1703 0.2735 -2.6903 C.2 1 noname -0.0307 26 C20 -4.2523 -0.6374 -4.7444 C.2 1 noname -0.0307 27 C21 -5.3054 0.0036 -4.0683 C.2 1 noname -0.0230 28 O2 -6.4115 0.3236 -4.8023 O.3 1 noname -0.2779 29 C22 -7.5835 0.8987 -4.2172 C.3 1 noname 0.0661 30 C23 -8.6236 1.1317 -5.3222 C.3 1 noname 0.0223 31 N4 -9.8376 1.7778 -4.7771 N.3 1 noname -0.3015 32 C24 -10.6527 2.3489 -5.8701 C.3 1 noname -0.0046 33 C25 -10.6237 0.8499 -3.9281 C.3 1 noname -0.0046 34 C26 -11.7228 3.3039 -5.3210 C.3 1 noname -0.0524 35 C27 -10.7268 1.4409 -2.5190 C.3 1 noname -0.0524 36 H1 5.7642 4.1771 3.1152 H 1 noname 0.0638 37 H2 5.4221 3.9471 5.4833 H 1 noname 0.0623 38 H3 0.9650 2.6472 1.9073 H 1 noname 0.0638 39 H4 3.7241 2.4732 6.3343 H 1 noname 0.0638 40 H5 2.6720 -2.1726 -0.6825 H 1 noname 0.0403 41 H6 1.7419 -2.8846 0.6574 H 1 noname 0.0403 42 H7 3.4370 -2.4617 0.8774 H 1 noname 0.0403 43 H8 -1.0231 2.4633 0.4403 H 1 noname 0.0846 44 H9 0.3869 -1.9176 -0.9925 H 1 noname 0.0673 45 H10 -1.4182 -1.9635 -2.3674 H 1 noname 0.1357 46 H11 -3.9213 0.1056 -1.0063 H 1 noname 0.0640 47 H12 -2.3283 -1.4714 -4.5674 H 1 noname 0.0640 48 H13 -5.9254 0.7296 -2.1793 H 1 noname 0.0650 49 H14 -4.3404 -0.8454 -5.7404 H 1 noname 0.0650 50 H15 -7.9886 0.2237 -3.4622 H 1 noname 0.0585 51 H16 -7.3406 1.8578 -3.7571 H 1 noname 0.0585 52 H17 -8.1656 1.7808 -6.0701 H 1 noname 0.0454 53 H18 -8.8806 0.1828 -5.7931 H 1 noname 0.0454 54 H19 -10.0138 2.9229 -6.5420 H 1 noname 0.0427 55 H20 -11.1298 1.5499 -6.4410 H 1 noname 0.0427 56 H21 -11.6298 0.7049 -4.3230 H 1 noname 0.0427 57 H22 -10.1508 -0.1300 -3.8600 H 1 noname 0.0427 58 H23 -12.2369 3.7860 -6.1530 H 1 noname 0.0243 59 H24 -12.4499 2.7560 -4.7219 H 1 noname 0.0243 60 H25 -11.2468 4.0660 -4.7030 H 1 noname 0.0243 61 H26 -11.3138 0.7729 -1.8889 H 1 noname 0.0243 62 H27 -9.7298 1.5520 -2.0930 H 1 noname 0.0243 63 H28 -11.2128 2.4160 -2.5620 H 1 noname 0.0243 @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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 37 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 38 1 18 11 39 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 40 1 25 16 41 1 26 16 42 1 27 17 19 2 28 17 43 1 29 18 20 2 30 18 44 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 45 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 46 1 39 24 26 2 40 24 47 1 41 25 27 2 42 25 48 1 43 26 27 1 44 26 49 1 45 27 28 1 46 28 29 1 47 29 30 1 48 29 50 1 49 29 51 1 50 30 31 1 51 30 52 1 52 30 53 1 53 31 32 1 54 31 33 1 55 32 34 1 56 32 54 1 57 32 55 1 58 33 35 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 63 34 60 1 64 35 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1