@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3490 61 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.7261 -6.7233 1.2526 Cl 1 noname -0.0771 2 C1 17.7381 -6.2293 -0.3742 C.2 1 noname 0.0129 3 C2 16.6241 -6.3792 -1.2472 C.2 1 noname 0.0259 4 C3 18.9261 -5.6382 -0.8442 C.2 1 noname -0.0214 5 C4 16.7360 -5.9272 -2.5912 C.2 1 noname 0.0129 6 C5 15.4230 -6.9832 -0.7862 C.2 1 noname 0.0412 7 C6 19.0240 -5.1942 -2.1702 C.2 1 noname -0.0391 8 Cl2 15.4849 -6.0711 -3.7341 Cl 1 noname -0.0771 9 C7 17.9340 -5.3381 -3.0392 C.2 1 noname -0.0214 10 C8 15.2839 -8.3891 -0.6891 C.2 1 noname 0.0831 11 C9 14.3329 -6.1701 -0.4111 C.2 1 noname 0.0083 12 N1 14.1109 -8.9121 -0.2410 N.2 1 noname -0.1694 13 N2 16.2899 -9.1771 -1.0301 N.2 1 noname -0.2046 14 C10 13.1388 -6.7511 0.0478 C.2 1 noname 0.0055 15 C11 13.0498 -8.1570 0.1249 C.2 1 noname 0.0634 16 C12 16.3248 -10.4880 -0.9960 C.2 1 noname -0.0538 17 C13 12.0108 -6.0150 0.4439 C.2 1 noname 0.0305 18 N3 11.9148 -8.7470 0.5630 N.2 1 noname -0.1925 19 N4 17.4428 -11.1630 -1.3709 N.3 1 noname -0.1275 20 N5 10.9017 -6.6619 0.8769 N.2 1 noname -0.2262 21 C14 10.8397 -8.0139 0.9401 C.2 1 noname 0.0982 22 C15 17.4387 -12.5870 -1.3149 C.3 1 noname -0.0079 23 C16 18.6048 -10.4589 -1.8089 C.3 1 noname -0.0079 24 N6 9.7126 -8.5929 1.3871 N.3 1 noname -0.0681 25 C17 9.5586 -9.9979 1.5082 C.3 1 noname 0.0041 26 C18 8.1826 -10.3368 2.1052 C.3 1 noname -0.0273 27 C19 8.0565 -9.8468 3.5593 C.3 1 noname -0.0006 28 N7 8.1014 -8.3677 3.6243 N.3 1 noname -0.3037 29 C20 6.7703 -7.7797 3.3634 C.3 1 noname -0.0046 30 C21 8.6634 -7.9017 4.9104 C.3 1 noname -0.0046 31 C22 6.9143 -6.3546 2.8134 C.3 1 noname -0.0524 32 C23 10.1953 -7.9676 4.8694 C.3 1 noname -0.0524 33 H1 19.7320 -5.5242 -0.2262 H 1 noname 0.0638 34 H2 19.8890 -4.7671 -2.5021 H 1 noname 0.0623 35 H3 18.0259 -5.0121 -4.0021 H 1 noname 0.0638 36 H4 14.4099 -5.1521 -0.4711 H 1 noname 0.0638 37 H5 15.5068 -11.0150 -0.6809 H 1 noname 0.0974 38 H6 12.0177 -4.9950 0.4099 H 1 noname 0.0848 39 H7 18.3947 -12.9969 -1.6418 H 1 noname 0.0398 40 H8 17.2537 -12.9169 -0.2918 H 1 noname 0.0398 41 H9 16.6547 -12.9809 -1.9649 H 1 noname 0.0398 42 H10 19.4107 -11.1469 -2.0649 H 1 noname 0.0398 43 H11 18.3647 -9.8639 -2.6908 H 1 noname 0.0398 44 H12 18.9547 -9.7949 -1.0158 H 1 noname 0.0398 45 H13 8.9806 -8.0208 1.6652 H 1 noname 0.1312 46 H14 10.3386 -10.4028 2.1562 H 1 noname 0.0433 47 H15 9.6396 -10.4588 0.5222 H 1 noname 0.0433 48 H16 7.3995 -9.8947 1.4902 H 1 noname 0.0293 49 H17 8.0605 -11.4207 2.0963 H 1 noname 0.0293 50 H18 7.1214 -10.2127 3.9864 H 1 noname 0.0431 51 H19 8.8794 -10.2837 4.1263 H 1 noname 0.0431 52 H20 6.2383 -8.3666 2.6134 H 1 noname 0.0427 53 H21 6.1743 -7.7656 4.2775 H 1 noname 0.0427 54 H22 8.3853 -6.8646 5.0944 H 1 noname 0.0427 55 H23 8.2873 -8.5116 5.7344 H 1 noname 0.0427 56 H24 5.9282 -5.9655 2.5595 H 1 noname 0.0243 57 H25 7.3713 -5.7035 3.5575 H 1 noname 0.0243 58 H26 7.5353 -6.3695 1.9175 H 1 noname 0.0243 59 H27 10.5993 -7.5765 5.8034 H 1 noname 0.0243 60 H28 10.5303 -8.9966 4.7395 H 1 noname 0.0243 61 H29 10.5633 -7.3636 4.0394 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 33 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 34 1 14 9 35 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 36 1 19 12 15 1 20 13 16 2 21 14 17 2 22 14 15 1 23 15 18 2 24 16 19 1 25 16 37 1 26 17 20 1 27 17 38 1 28 18 21 1 29 19 22 1 30 19 23 1 31 20 21 2 32 21 24 1 33 22 39 1 34 22 40 1 35 22 41 1 36 23 42 1 37 23 43 1 38 23 44 1 39 24 25 1 40 24 45 1 41 25 26 1 42 25 46 1 43 25 47 1 44 26 27 1 45 26 48 1 46 26 49 1 47 27 28 1 48 27 50 1 49 27 51 1 50 28 29 1 51 28 30 1 52 29 31 1 53 29 52 1 54 29 53 1 55 30 32 1 56 30 54 1 57 30 55 1 58 31 56 1 59 31 57 1 60 31 58 1 61 32 59 1 62 32 60 1 63 32 61 1 @SUBSTRUCTURE 1 noname 1