@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440794 49 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5953 -6.4809 6.7479 Cl 1 noname -0.0851 2 C1 3.0974 -5.6959 6.6459 C.2 1 noname -0.0198 3 C2 4.2544 -6.2898 6.0730 C.2 1 noname -0.0223 4 C3 3.1563 -4.3877 7.1640 C.2 1 noname -0.0353 5 C4 5.4594 -5.5357 6.0160 C.2 1 noname -0.0453 6 C5 4.2533 -7.6689 5.5290 C.3 1 noname 0.0088 7 C6 4.3513 -3.6586 7.1180 C.2 1 noname -0.0605 8 C7 5.4944 -4.2306 6.5461 C.2 1 noname -0.0562 9 C8 6.7074 -6.0497 5.4001 C.3 1 noname -0.0062 10 N1 7.1094 -5.2796 4.2631 N.3 1 noname 0.0023 11 C9 6.3983 -5.0786 3.1440 C.2 1 noname 0.0906 12 C10 8.2834 -4.6366 4.0821 C.2 1 noname -0.0407 13 N2 5.1532 -5.4815 2.8041 N.2 1 noname -0.2347 14 C11 7.1603 -4.3095 2.2770 C.2 1 noname 0.0324 15 N3 8.3304 -4.0395 2.8741 N.2 1 noname -0.2304 16 C12 9.3784 -4.5835 5.0512 C.3 1 noname 0.0422 17 C13 4.5832 -5.1695 1.6061 C.2 1 noname 0.0387 18 C14 6.6512 -3.9484 1.0170 C.2 1 noname 0.0444 19 N4 3.3020 -5.6145 1.3591 N.3 1 noname -0.0944 20 C15 5.3471 -4.3964 0.6921 C.2 1 noname -0.0003 21 C16 7.4052 -3.1673 0.1150 C.2 1 noname 0.0995 22 C17 2.5299 -6.2775 2.3712 C.3 1 noname 0.0281 23 C18 2.6079 -5.4784 0.1101 C.3 1 noname 0.0281 24 O1 6.9512 -2.8433 -1.0059 O.2 1 noname -0.2564 25 O2 8.6493 -2.7333 0.4141 O.3 1 noname -0.2169 26 C19 2.1368 -7.6775 1.8782 C.3 1 noname 0.0599 27 C20 2.1969 -6.8725 -0.3938 C.3 1 noname 0.0599 28 O3 1.4698 -7.5605 0.6232 O.3 1 noname -0.3786 29 H1 2.3302 -3.9537 7.5811 H 1 noname 0.0638 30 H2 3.2832 -8.1568 5.5940 H 1 noname 0.0280 31 H3 4.5443 -7.6498 4.4780 H 1 noname 0.0280 32 H4 4.9703 -8.2748 6.0841 H 1 noname 0.0280 33 H5 4.3883 -2.7115 7.4961 H 1 noname 0.0623 34 H6 6.3584 -3.6876 6.5081 H 1 noname 0.0626 35 H7 6.6004 -7.0827 5.0731 H 1 noname 0.0524 36 H8 7.4894 -6.0387 6.1631 H 1 noname 0.0524 37 H9 9.7294 -5.5945 5.2602 H 1 noname 0.0309 38 H10 9.0243 -4.1235 5.9743 H 1 noname 0.0309 39 H11 10.2024 -3.9934 4.6482 H 1 noname 0.0309 40 H12 4.9551 -4.1364 -0.2108 H 1 noname 0.0665 41 H13 3.0519 -6.3794 3.3213 H 1 noname 0.0459 42 H14 1.6198 -5.7044 2.5523 H 1 noname 0.0459 43 H15 1.7068 -4.8834 0.2692 H 1 noname 0.0459 44 H16 3.1919 -5.0034 -0.6748 H 1 noname 0.0459 45 H17 9.0602 -2.2012 -0.2979 H 1 noname 0.2216 46 H18 1.4687 -8.1455 2.6023 H 1 noname 0.0580 47 H19 3.0318 -8.2915 1.7663 H 1 noname 0.0580 48 H20 3.0899 -7.4425 -0.6528 H 1 noname 0.0580 49 H21 1.5698 -6.7704 -1.2798 H 1 noname 0.0580 @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 29 1 8 5 8 2 9 5 9 1 10 6 30 1 11 6 31 1 12 6 32 1 13 7 8 1 14 7 33 1 15 8 34 1 16 9 10 1 17 9 35 1 18 9 36 1 19 10 11 1 20 10 12 1 21 11 13 2 22 11 14 1 23 12 15 2 24 12 16 1 25 13 17 1 26 14 18 2 27 14 15 1 28 16 37 1 29 16 38 1 30 16 39 1 31 17 19 1 32 17 20 2 33 18 21 1 34 18 20 1 35 19 22 1 36 19 23 1 37 20 40 1 38 21 24 2 39 21 25 1 40 22 26 1 41 22 41 1 42 22 42 1 43 23 27 1 44 23 43 1 45 23 44 1 46 25 45 1 47 26 28 1 48 26 46 1 49 26 47 1 50 27 28 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1