@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443980 66 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 18.8596 -15.5191 -1.4284 Cl 1 noname -0.0642 2 C1 19.0396 -14.0190 -0.6583 C.2 1 noname 0.0349 3 C2 20.3125 -13.4710 -0.3853 C.2 1 noname 0.0270 4 C3 17.8825 -13.3050 -0.2883 C.2 1 noname -0.0097 5 F1 21.4165 -14.0910 -0.7102 F 1 noname -0.1617 6 C4 20.4135 -12.2199 0.2477 C.2 1 noname -0.0008 7 C5 17.9815 -12.0559 0.3617 C.2 1 noname -0.0240 8 C6 19.2554 -11.5159 0.6137 C.2 1 noname -0.0392 9 N1 16.8995 -11.3109 0.7097 N.3 1 noname 0.0049 10 C7 15.7434 -11.7559 1.2768 C.2 1 noname 0.0442 11 N2 15.5754 -13.0688 1.5818 N.2 1 noname -0.2405 12 C8 14.7004 -10.8488 1.5678 C.2 1 noname -0.0127 13 C9 14.4454 -13.5518 2.1459 C.2 1 noname 0.0481 14 C10 13.5243 -11.3788 2.1539 C.2 1 noname 0.0543 15 C11 14.7753 -9.4628 1.3049 C.2 1 noname 0.0174 16 N3 13.4313 -12.7027 2.4239 N.2 1 noname -0.2501 17 C12 12.4443 -10.5337 2.4629 C.2 1 noname 0.0349 18 C13 13.6893 -8.6197 1.6049 C.2 1 noname 0.0245 19 C14 12.5252 -9.1567 2.1940 C.2 1 noname 0.0519 20 N4 13.8132 -7.2877 1.3910 N.3 1 noname -0.1250 21 O1 11.4802 -8.3366 2.4890 O.3 1 noname -0.2606 22 C15 13.0202 -6.5516 0.5700 C.2 1 noname 0.0438 23 C16 11.2101 -8.0046 3.8531 C.3 1 noname 0.0898 24 O2 12.1681 -7.1236 -0.1488 O.2 1 noname -0.2730 25 N5 13.1182 -5.1886 0.5391 N.3 1 noname -0.0483 26 C17 9.9961 -7.0825 3.9511 C.3 1 noname 0.0736 27 C18 12.3071 -7.1535 4.5031 C.3 1 noname -0.0003 28 C19 12.2741 -4.3935 -0.2988 C.3 1 noname 0.0073 29 C20 14.0051 -4.4505 1.3851 C.3 1 noname 0.0073 30 O3 10.1670 -6.4395 5.2062 O.3 1 noname -0.3785 31 C21 11.5520 -6.2275 5.4652 C.3 1 noname 0.0494 32 C22 11.3791 -3.5015 0.5772 C.3 1 noname -0.0369 33 C23 13.1761 -3.5705 2.3332 C.3 1 noname -0.0369 34 C24 12.2380 -2.6494 1.5302 C.3 1 noname -0.0368 35 C25 11.3670 -1.8334 2.5043 C.3 1 noname -0.0269 36 C26 10.5199 -0.7793 1.7783 C.3 1 noname 0.0434 37 O4 9.8559 0.0296 2.7384 O.3 1 noname -0.3962 38 H1 16.9605 -13.6889 -0.4992 H 1 noname 0.0656 39 H2 21.3314 -11.8159 0.4417 H 1 noname 0.0654 40 H3 19.3434 -10.6058 1.0678 H 1 noname 0.0640 41 H4 16.9764 -10.3548 0.5708 H 1 noname 0.1357 42 H5 14.3583 -14.5458 2.3579 H 1 noname 0.1062 43 H6 15.6183 -9.0597 0.8929 H 1 noname 0.0648 44 H7 11.5982 -10.9197 2.8850 H 1 noname 0.0673 45 H8 14.5092 -6.8266 1.8790 H 1 noname 0.1386 46 H9 11.0281 -8.8996 4.4521 H 1 noname 0.0633 47 H10 9.0641 -7.6465 3.9192 H 1 noname 0.0593 48 H11 10.0200 -6.3425 3.1492 H 1 noname 0.0593 49 H12 13.0250 -7.7805 5.0332 H 1 noname 0.0317 50 H13 12.8151 -6.5545 3.7482 H 1 noname 0.0317 51 H14 11.6331 -4.9974 -0.9438 H 1 noname 0.0436 52 H15 12.8951 -3.7624 -0.9357 H 1 noname 0.0436 53 H16 14.6411 -3.8135 0.7682 H 1 noname 0.0436 54 H17 14.6511 -5.0865 1.9892 H 1 noname 0.0436 55 H18 11.8150 -5.1875 5.2683 H 1 noname 0.0567 56 H19 11.7790 -6.4795 6.5012 H 1 noname 0.0567 57 H20 10.7050 -4.1334 1.1572 H 1 noname 0.0282 58 H21 10.7910 -2.8534 -0.0717 H 1 noname 0.0282 59 H22 13.8490 -2.9644 2.9403 H 1 noname 0.0282 60 H23 12.5840 -4.2105 2.9882 H 1 noname 0.0282 61 H24 12.8470 -1.9624 0.9403 H 1 noname 0.0304 62 H25 12.0189 -1.3203 3.2133 H 1 noname 0.0293 63 H26 10.7079 -2.5043 3.0573 H 1 noname 0.0293 64 H27 9.7759 -1.2663 1.1484 H 1 noname 0.0563 65 H28 11.1629 -0.1503 1.1624 H 1 noname 0.0563 66 H29 9.2928 0.7346 2.3544 H 1 noname 0.2100 @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 38 1 8 6 8 2 9 6 39 1 10 7 9 1 11 7 8 1 12 8 40 1 13 9 10 1 14 9 41 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 42 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 43 1 26 17 19 1 27 17 44 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 45 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 46 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 47 1 43 26 48 1 44 27 31 1 45 27 49 1 46 27 50 1 47 28 32 1 48 28 51 1 49 28 52 1 50 29 33 1 51 29 53 1 52 29 54 1 53 30 31 1 54 31 55 1 55 31 56 1 56 32 34 1 57 32 57 1 58 32 58 1 59 33 34 1 60 33 59 1 61 33 60 1 62 34 35 1 63 34 61 1 64 35 36 1 65 35 62 1 66 35 63 1 67 36 37 1 68 36 64 1 69 36 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1