@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3449 55 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.3314 2.4348 1.2620 Cl 1 noname -0.0776 2 C1 4.4973 2.5898 -0.4238 C.2 1 noname 0.0091 3 C2 3.5133 2.1449 -1.3498 C.2 1 noname 0.0251 4 C3 5.6852 3.1839 -0.8888 C.2 1 noname -0.0220 5 C4 3.7522 2.3120 -2.7428 C.2 1 noname 0.0091 6 C5 2.3112 1.5440 -0.8927 C.2 1 noname -0.0074 7 C6 5.9102 3.3429 -2.2627 C.2 1 noname -0.0426 8 Cl2 2.6512 1.8311 -3.9457 Cl 1 noname -0.0776 9 C7 4.9491 2.9091 -3.1847 C.2 1 noname -0.0220 10 C8 2.1522 0.1411 -0.8387 C.2 1 noname 0.0526 11 C9 1.2352 2.3551 -0.4757 C.2 1 noname -0.0047 12 N1 0.9861 -0.3948 -0.3987 N.2 1 noname -0.2208 13 N2 3.1251 -0.7057 -1.2096 N.3 1 noname -0.1126 14 C10 0.0391 1.7681 -0.0236 C.2 1 noname -0.0226 15 C11 -0.0628 0.3602 0.0053 C.2 1 noname 0.0525 16 C12 -1.0778 2.5012 0.4053 C.2 1 noname 0.0249 17 N3 -1.2028 -0.2307 0.4293 N.2 1 noname -0.1940 18 N4 -2.1929 1.8523 0.8184 N.2 1 noname -0.2270 19 C13 -2.2689 0.5003 0.8354 C.2 1 noname 0.0980 20 N5 -3.4079 -0.0866 1.2474 N.3 1 noname -0.0682 21 C14 -3.5669 -1.4955 1.2845 C.3 1 noname 0.0029 22 C15 -4.9889 -1.8544 1.7415 C.3 1 noname -0.0389 23 C16 -5.1430 -3.3494 2.0746 C.3 1 noname -0.0392 24 C17 -5.0260 -4.2643 0.8396 C.3 1 noname -0.0018 25 N6 -3.6491 -4.3063 0.2947 N.3 1 noname -0.3038 26 C18 -2.7802 -5.1912 1.1027 C.3 1 noname -0.0046 27 C19 -3.6571 -4.7302 -1.1231 C.3 1 noname -0.0046 28 C20 -1.3112 -4.7682 0.9618 C.3 1 noname -0.0524 29 C21 -4.0022 -3.5501 -2.0430 C.3 1 noname -0.0524 30 H1 6.3991 3.5049 -0.2317 H 1 noname 0.0638 31 H2 6.7741 3.7750 -2.5916 H 1 noname 0.0623 32 H3 5.1301 3.0341 -4.1826 H 1 noname 0.0638 33 H4 1.3211 3.3731 -0.5016 H 1 noname 0.0638 34 H5 2.9771 -1.6617 -1.1576 H 1 noname 0.1258 35 H6 3.9731 -0.3617 -1.5296 H 1 noname 0.1258 36 H7 -1.0599 3.5222 0.4064 H 1 noname 0.0848 37 H8 -4.1469 0.4784 1.5205 H 1 noname 0.1312 38 H9 -2.8420 -1.9295 1.9765 H 1 noname 0.0433 39 H10 -3.3980 -1.8955 0.2855 H 1 noname 0.0433 40 H11 -5.2220 -1.2834 2.6415 H 1 noname 0.0280 41 H12 -5.7000 -1.5804 0.9606 H 1 noname 0.0280 42 H13 -4.4061 -3.6273 2.8266 H 1 noname 0.0280 43 H14 -6.1350 -3.4953 2.5036 H 1 noname 0.0280 44 H15 -5.3391 -5.2733 1.1147 H 1 noname 0.0430 45 H16 -5.7211 -3.8903 0.0887 H 1 noname 0.0430 46 H17 -3.0362 -5.1201 2.1588 H 1 noname 0.0427 47 H18 -2.8962 -6.2301 0.7908 H 1 noname 0.0427 48 H19 -2.6722 -5.0921 -1.4180 H 1 noname 0.0427 49 H20 -4.3781 -5.5361 -1.2750 H 1 noname 0.0427 50 H21 -0.6953 -5.3821 1.6198 H 1 noname 0.0243 51 H22 -0.9733 -4.8991 -0.0650 H 1 noname 0.0243 52 H23 -1.2053 -3.7211 1.2458 H 1 noname 0.0243 53 H24 -3.9772 -3.8841 -3.0800 H 1 noname 0.0243 54 H25 -4.9952 -3.1651 -1.8170 H 1 noname 0.0243 55 H26 -3.2672 -2.7571 -1.9060 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 30 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 31 1 14 9 32 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 33 1 19 12 15 1 20 13 34 1 21 13 35 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 36 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 37 1 32 21 22 1 33 21 38 1 34 21 39 1 35 22 23 1 36 22 40 1 37 22 41 1 38 23 24 1 39 23 42 1 40 23 43 1 41 24 25 1 42 24 44 1 43 24 45 1 44 25 26 1 45 25 27 1 46 26 28 1 47 26 46 1 48 26 47 1 49 27 29 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1