@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444001 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.5311 -7.0084 -3.1008 Cl 1 noname -0.0642 2 C1 -0.6401 -7.7993 -1.6048 C.2 1 noname 0.0349 3 C2 -1.7681 -7.6523 -0.7668 C.2 1 noname 0.0270 4 C3 0.4248 -8.6272 -1.1977 C.2 1 noname -0.0097 5 F1 -2.7831 -6.8992 -1.0977 F 1 noname -0.1617 6 C4 -1.8181 -8.3342 0.4621 C.2 1 noname -0.0008 7 C5 0.3837 -9.2992 0.0432 C.2 1 noname -0.0240 8 C6 -0.7512 -9.1551 0.8602 C.2 1 noname -0.0392 9 N1 1.3706 -10.1321 0.4652 N.3 1 noname 0.0049 10 C7 2.7115 -9.9020 0.4033 C.2 1 noname 0.0442 11 N2 3.1935 -8.7330 -0.0936 N.2 1 noname -0.2405 12 C8 3.6245 -10.8740 0.8703 C.2 1 noname -0.0127 13 C9 4.5154 -8.4590 -0.1706 C.2 1 noname 0.0481 14 C10 5.0034 -10.5639 0.7763 C.2 1 noname 0.0543 15 C11 3.2365 -12.1199 1.4053 C.2 1 noname 0.0174 16 N3 5.4063 -9.3769 0.2634 N.2 1 noname -0.2501 17 C12 5.9673 -11.4878 1.2124 C.2 1 noname 0.0349 18 C13 4.2024 -13.0438 1.8593 C.2 1 noname 0.0245 19 C14 5.5723 -12.7217 1.7574 C.2 1 noname 0.0519 20 N4 3.8483 -14.2627 2.3374 N.3 1 noname -0.1258 21 O1 6.5502 -13.5797 2.1604 O.3 1 noname -0.2606 22 C15 2.9433 -14.4986 3.3154 C.2 1 noname 0.0399 23 C16 6.6941 -13.8876 3.5514 C.3 1 noname 0.0898 24 O2 2.7553 -15.6886 3.6494 O.2 1 noname -0.2744 25 N5 2.2753 -13.5066 3.9444 N.3 1 noname -0.0575 26 C17 7.0441 -12.6706 4.4115 C.3 1 noname 0.0736 27 C18 7.8951 -14.8075 3.7844 C.3 1 noname -0.0003 28 C19 1.3293 -13.7426 4.9734 C.3 1 noname 0.0167 29 O3 7.6820 -13.2445 5.5435 O.3 1 noname -0.3785 30 C20 8.4600 -14.3675 5.1424 C.3 1 noname 0.0494 31 C21 0.7683 -12.4006 5.4725 C.3 1 noname 0.0107 32 N6 0.2482 -11.5605 4.3706 N.3 1 noname -0.3080 33 C22 -0.9597 -12.1595 3.7706 C.3 1 noname -0.0136 34 C23 -0.0777 -10.2205 4.8926 C.3 1 noname -0.0136 35 H1 1.2357 -8.7492 -1.8067 H 1 noname 0.0656 36 H2 -2.6332 -8.2371 1.0692 H 1 noname 0.0654 37 H3 -0.8022 -9.6460 1.7522 H 1 noname 0.0640 38 H4 1.0866 -10.9570 0.8892 H 1 noname 0.1357 39 H5 4.8363 -7.5690 -0.5525 H 1 noname 0.1062 40 H6 2.2475 -12.3658 1.4623 H 1 noname 0.0648 41 H7 6.9592 -11.2618 1.1394 H 1 noname 0.0673 42 H8 4.3282 -15.0307 1.9905 H 1 noname 0.1385 43 H9 5.8021 -14.3685 3.9535 H 1 noname 0.0633 44 H10 2.4443 -12.5896 3.6805 H 1 noname 0.1324 45 H11 6.1511 -12.1146 4.6985 H 1 noname 0.0593 46 H12 7.7420 -12.0216 3.8805 H 1 noname 0.0593 47 H13 8.6440 -14.6515 3.0065 H 1 noname 0.0317 48 H14 7.5850 -15.8525 3.8035 H 1 noname 0.0317 49 H15 1.8112 -14.2545 5.8084 H 1 noname 0.0446 50 H16 0.5163 -14.3675 4.6005 H 1 noname 0.0446 51 H17 8.3679 -15.1665 5.8775 H 1 noname 0.0567 52 H18 9.5049 -14.0755 5.0355 H 1 noname 0.0567 53 H19 1.5802 -11.8695 5.9725 H 1 noname 0.0443 54 H20 -0.0187 -12.5935 6.2035 H 1 noname 0.0443 55 H21 -1.7137 -12.3464 4.5366 H 1 noname 0.0394 56 H22 -0.7048 -13.0974 3.2797 H 1 noname 0.0394 57 H23 -1.3757 -11.4854 3.0217 H 1 noname 0.0394 58 H24 0.8171 -9.7615 5.3146 H 1 noname 0.0394 59 H25 -0.8437 -10.2885 5.6676 H 1 noname 0.0394 60 H26 -0.4428 -9.5865 4.0846 H 1 noname 0.0394 @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 35 1 8 6 8 2 9 6 36 1 10 7 9 1 11 7 8 1 12 8 37 1 13 9 10 1 14 9 38 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 39 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 40 1 26 17 19 1 27 17 41 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 42 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 43 1 39 25 28 1 40 25 44 1 41 26 29 1 42 26 45 1 43 26 46 1 44 27 30 1 45 27 47 1 46 27 48 1 47 28 31 1 48 28 49 1 49 28 50 1 50 29 30 1 51 30 51 1 52 30 52 1 53 31 32 1 54 31 53 1 55 31 54 1 56 32 33 1 57 32 34 1 58 33 55 1 59 33 56 1 60 33 57 1 61 34 58 1 62 34 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1