@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446200 71 75 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.6478 -28.7716 3.3084 Cl 1 noname 0.0033 2 C1 12.5258 -27.5625 2.1394 C.2 1 noname 0.1103 3 N1 12.5337 -26.2554 2.5084 N.2 1 noname -0.1686 4 N2 12.4187 -27.8965 0.8243 N.2 1 noname -0.1960 5 C2 12.4307 -25.2963 1.5604 C.2 1 noname 0.0705 6 C3 12.3147 -26.9604 -0.1535 C.2 1 noname 0.0386 7 N3 12.4327 -23.9713 1.7015 N.3 1 noname -0.1057 8 C4 12.3146 -25.6093 0.2124 C.2 1 noname 0.0384 9 C5 12.3226 -23.3932 0.4935 C.2 1 noname 0.1421 10 C6 12.2176 -24.3882 -0.5995 C.3 1 noname 0.0979 11 O1 12.3525 -22.1561 0.3165 O.2 1 noname -0.2702 12 C7 10.9625 -24.3022 -1.4945 C.3 1 noname 0.0304 13 C8 13.3126 -24.2362 -1.6735 C.3 1 noname 0.0269 14 C9 9.6314 -24.1591 -0.8264 C.2 1 noname 0.0088 15 C10 11.3535 -23.1871 -2.4985 C.3 1 noname 0.0904 16 N4 12.8295 -23.1191 -2.5005 N.3 1 noname -0.3015 17 C11 14.7376 -23.9801 -1.1364 C.3 1 noname -0.0314 18 C12 8.7113 -25.2391 -0.7924 C.2 1 noname 0.0571 19 C13 9.2594 -22.9410 -0.2183 C.2 1 noname -0.0387 20 C14 10.8544 -23.4450 -3.8575 C.2 1 noname 0.1395 21 C15 15.8626 -24.2551 -2.1634 C.3 1 noname -0.0367 22 F1 9.0343 -26.3841 -1.3383 F 1 noname -0.1561 23 C16 7.4523 -25.0930 -0.1653 C.2 1 noname 0.0372 24 C17 8.0123 -22.7939 0.4067 C.2 1 noname -0.0540 25 O2 9.9973 -22.6719 -4.3405 O.2 1 noname -0.2694 26 N5 11.3493 -24.5290 -4.5035 N.3 1 noname -0.1248 27 C18 15.9406 -25.7551 -2.5113 C.3 1 noname -0.0601 28 C19 15.6646 -23.4390 -3.4543 C.3 1 noname -0.0601 29 C20 17.1976 -23.8390 -1.5183 C.3 1 noname -0.0601 30 Cl2 6.3241 -26.3590 -0.1022 Cl 1 noname -0.0649 31 C21 7.1102 -23.8669 0.4327 C.2 1 noname -0.0143 32 C22 11.0373 -25.0410 -5.7245 C.2 1 noname 0.0199 33 C23 11.7312 -26.2120 -6.0945 C.2 1 noname 0.0358 34 C24 10.0881 -24.5049 -6.6215 C.2 1 noname -0.0138 35 O3 12.6652 -26.7569 -5.2664 O.3 1 noname -0.2694 36 C25 11.4862 -26.8269 -7.3344 C.2 1 noname 0.0171 37 C26 9.8441 -25.1249 -7.8585 C.2 1 noname -0.0231 38 C27 12.2181 -27.5450 -4.1613 C.3 1 noname 0.0424 39 C28 10.5371 -26.2969 -8.2354 C.2 1 noname -0.0048 40 C29 10.2810 -26.9158 -9.4834 C.2 1 noname 0.0085 41 O4 9.4409 -26.4458 -10.2834 O.2 1 noname -0.2975 42 N6 10.9140 -28.0319 -9.8804 N.3 1 noname -0.0881 43 H1 12.2366 -27.2363 -1.1325 H 1 noname 0.0844 44 H2 12.5186 -23.4982 2.5425 H 1 noname 0.1386 45 H3 10.9575 -25.2372 -2.0575 H 1 noname 0.0389 46 H4 13.3165 -25.1372 -2.2875 H 1 noname 0.0479 47 H5 10.9854 -22.2180 -2.1614 H 1 noname 0.0569 48 H6 13.0605 -22.2710 -1.9774 H 1 noname 0.1233 49 H7 14.9096 -24.6251 -0.2733 H 1 noname 0.0288 50 H8 14.8036 -22.9430 -0.8043 H 1 noname 0.0288 51 H9 9.8953 -22.1449 -0.2313 H 1 noname 0.0626 52 H10 7.7612 -21.9059 0.8407 H 1 noname 0.0623 53 H11 12.0263 -25.0190 -4.0114 H 1 noname 0.1372 54 H12 15.0685 -26.0621 -3.0883 H 1 noname 0.0236 55 H13 15.9895 -26.3461 -1.5962 H 1 noname 0.0236 56 H14 16.8335 -25.9511 -3.1063 H 1 noname 0.0236 57 H15 15.5395 -22.3829 -3.2103 H 1 noname 0.0236 58 H16 14.7835 -23.7900 -3.9913 H 1 noname 0.0236 59 H17 16.5346 -23.5540 -4.1013 H 1 noname 0.0236 60 H18 17.3646 -24.4150 -0.6062 H 1 noname 0.0236 61 H19 17.1736 -22.7770 -1.2692 H 1 noname 0.0236 62 H20 18.0206 -24.0230 -2.2103 H 1 noname 0.0236 63 H21 6.2041 -23.7449 0.8888 H 1 noname 0.0639 64 H22 9.5661 -23.6618 -6.3904 H 1 noname 0.0640 65 H23 12.0071 -27.6719 -7.5714 H 1 noname 0.0658 66 H24 9.1540 -24.7108 -8.4864 H 1 noname 0.0631 67 H25 13.0871 -27.8769 -3.5922 H 1 noname 0.0535 68 H26 11.5710 -26.9629 -3.5032 H 1 noname 0.0535 69 H27 11.6740 -28.4199 -4.5193 H 1 noname 0.0535 70 H28 10.7049 -28.4168 -10.7454 H 1 noname 0.1274 71 H29 11.5760 -28.4508 -9.3103 H 1 noname 0.1274 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 1 7 5 8 2 8 6 8 1 9 6 43 1 10 7 9 1 11 7 44 1 12 8 10 1 13 9 11 2 14 9 10 1 15 10 12 1 16 10 13 1 17 12 14 1 18 12 15 1 19 12 45 1 20 13 16 1 21 13 17 1 22 13 46 1 23 14 18 2 24 14 19 1 25 15 20 1 26 15 16 1 27 15 47 1 28 16 48 1 29 17 21 1 30 17 49 1 31 17 50 1 32 18 22 1 33 18 23 1 34 19 24 2 35 19 51 1 36 20 25 2 37 20 26 1 38 21 27 1 39 21 28 1 40 21 29 1 41 23 30 1 42 23 31 2 43 24 31 1 44 24 52 1 45 26 32 1 46 26 53 1 47 27 54 1 48 27 55 1 49 27 56 1 50 28 57 1 51 28 58 1 52 28 59 1 53 29 60 1 54 29 61 1 55 29 62 1 56 31 63 1 57 32 33 2 58 32 34 1 59 33 35 1 60 33 36 1 61 34 37 2 62 34 64 1 63 35 38 1 64 36 39 2 65 36 65 1 66 37 39 1 67 37 66 1 68 38 67 1 69 38 68 1 70 38 69 1 71 39 40 1 72 40 41 2 73 40 42 1 74 42 70 1 75 42 71 1 @SUBSTRUCTURE 1 noname 1