@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3435 74 76 1 SMALL USER_CHARGES @ATOM 1 O1 3.6558 -2.4957 -2.0497 O.2 1 noname -0.2730 2 C1 2.6678 -1.9236 -1.5416 C.2 1 noname 0.0456 3 N1 2.7497 -0.5756 -1.4346 N.3 1 noname -0.1061 4 N2 1.5958 -2.6436 -1.1286 N.3 1 noname -0.0539 5 C2 1.8157 0.2724 -0.9245 C.2 1 noname 0.0586 6 C3 1.4557 -4.0595 -1.2036 C.3 1 noname 0.0182 7 N3 0.6286 -0.1925 -0.4545 N.2 1 noname -0.1832 8 C4 2.0647 1.6664 -0.8775 C.2 1 noname 0.0261 9 C5 2.5387 -4.7804 -0.3786 C.3 1 noname -0.0469 10 C6 0.0807 -4.3905 -0.5965 C.3 1 noname -0.0469 11 C7 1.4777 -4.5545 -2.6625 C.3 1 noname -0.0469 12 C8 -0.3423 0.5955 0.0585 C.2 1 noname 0.0550 13 C9 3.2836 2.2215 -1.3364 C.2 1 noname -0.0508 14 C10 1.0706 2.5185 -0.3494 C.2 1 noname -0.0017 15 N4 -1.4943 0.0466 0.5025 N.2 1 noname -0.1939 16 C11 -0.1434 1.9885 0.1225 C.2 1 noname 0.0035 17 C12 4.4205 2.2385 -0.4864 C.2 1 noname -0.0403 18 C13 3.3746 2.7565 -2.6484 C.2 1 noname -0.0403 19 C14 -2.4884 0.8086 1.0166 C.2 1 noname 0.0980 20 C15 -1.1884 2.7576 0.6616 C.2 1 noname 0.0303 21 C16 5.6275 2.7946 -0.9543 C.2 1 noname -0.0710 22 C17 4.3745 1.6896 0.8846 C.3 1 noname 0.0024 23 C18 4.5945 3.3046 -3.0903 C.2 1 noname -0.0710 24 C19 2.2215 2.7476 -3.5733 C.3 1 noname 0.0024 25 N5 -2.3244 2.1516 1.0896 N.2 1 noname -0.2263 26 N6 -3.6324 0.2467 1.4536 N.3 1 noname -0.0681 27 C20 5.7164 3.3256 -2.2493 C.2 1 noname -0.0580 28 C21 -3.8425 -1.1562 1.4057 C.3 1 noname 0.0041 29 C22 -5.2285 -1.5181 1.9587 C.3 1 noname -0.0273 30 C23 -5.4365 -3.0400 1.8887 C.3 1 noname -0.0006 31 N7 -4.4026 -3.7320 2.6918 N.3 1 noname -0.3037 32 C24 -4.8096 -3.8260 4.1098 C.3 1 noname -0.0046 33 C25 -4.0787 -5.0589 2.1268 C.3 1 noname -0.0046 34 C26 -3.5767 -3.9389 5.0159 C.3 1 noname -0.0524 35 C27 -3.0947 -4.9059 0.9589 C.3 1 noname -0.0524 36 H1 3.5707 -0.1735 -1.7595 H 1 noname 0.1400 37 H2 0.8567 -2.1515 -0.7426 H 1 noname 0.1329 38 H3 2.3306 -5.8504 -0.3515 H 1 noname 0.0249 39 H4 3.5216 -4.6274 -0.8235 H 1 noname 0.0249 40 H5 2.5446 -4.3934 0.6414 H 1 noname 0.0249 41 H6 -0.0933 -5.4664 -0.6325 H 1 noname 0.0249 42 H7 0.0466 -4.0584 0.4414 H 1 noname 0.0249 43 H8 -0.7062 -3.8844 -1.1575 H 1 noname 0.0249 44 H9 1.2526 -5.6214 -2.6925 H 1 noname 0.0249 45 H10 0.7306 -4.0164 -3.2465 H 1 noname 0.0249 46 H11 2.4606 -4.3914 -3.1035 H 1 noname 0.0249 47 H12 1.2315 3.5275 -0.3074 H 1 noname 0.0638 48 H13 -1.1025 3.7726 0.7336 H 1 noname 0.0848 49 H14 6.4504 2.8156 -0.3513 H 1 noname 0.0625 50 H15 4.1345 0.6267 0.8476 H 1 noname 0.0280 51 H16 3.6094 2.2087 1.4626 H 1 noname 0.0280 52 H17 5.3314 1.8076 1.3966 H 1 noname 0.0280 53 H18 4.6715 3.6906 -4.0313 H 1 noname 0.0625 54 H19 1.4005 3.3236 -3.1443 H 1 noname 0.0280 55 H20 1.8905 1.7216 -3.7362 H 1 noname 0.0280 56 H21 2.4794 3.1846 -4.5393 H 1 noname 0.0280 57 H22 -4.3265 0.8187 1.8147 H 1 noname 0.1312 58 H23 6.5943 3.7257 -2.5793 H 1 noname 0.0622 59 H24 -3.7705 -1.5032 0.3727 H 1 noname 0.0433 60 H25 -3.0765 -1.6551 2.0027 H 1 noname 0.0433 61 H26 -5.3105 -1.1791 2.9907 H 1 noname 0.0293 62 H27 -5.9965 -1.0281 1.3608 H 1 noname 0.0293 63 H28 -6.4346 -3.2900 2.2518 H 1 noname 0.0431 64 H29 -5.3726 -3.3350 0.8408 H 1 noname 0.0431 65 H30 -5.3497 -2.9259 4.4069 H 1 noname 0.0427 66 H31 -5.4617 -4.6879 4.2639 H 1 noname 0.0427 67 H32 -3.5977 -5.6859 2.8779 H 1 noname 0.0427 68 H33 -4.9847 -5.5619 1.7849 H 1 noname 0.0427 69 H34 -3.8927 -3.9189 6.0599 H 1 noname 0.0243 70 H35 -3.0457 -4.8699 4.8239 H 1 noname 0.0243 71 H36 -2.9097 -3.0979 4.8269 H 1 noname 0.0243 72 H37 -2.8098 -5.8919 0.5929 H 1 noname 0.0243 73 H38 -3.5518 -4.3419 0.1459 H 1 noname 0.0243 74 H39 -2.2048 -4.3799 1.3039 H 1 noname 0.0243 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 36 1 6 4 6 1 7 4 37 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 12 1 14 8 13 1 15 8 14 2 16 9 38 1 17 9 39 1 18 9 40 1 19 10 41 1 20 10 42 1 21 10 43 1 22 11 44 1 23 11 45 1 24 11 46 1 25 12 15 2 26 12 16 1 27 13 17 2 28 13 18 1 29 14 16 1 30 14 47 1 31 15 19 1 32 16 20 2 33 17 21 1 34 17 22 1 35 18 23 2 36 18 24 1 37 19 25 2 38 19 26 1 39 20 25 1 40 20 48 1 41 21 27 2 42 21 49 1 43 22 50 1 44 22 51 1 45 22 52 1 46 23 27 1 47 23 53 1 48 24 54 1 49 24 55 1 50 24 56 1 51 26 28 1 52 26 57 1 53 27 58 1 54 28 29 1 55 28 59 1 56 28 60 1 57 29 30 1 58 29 61 1 59 29 62 1 60 30 31 1 61 30 63 1 62 30 64 1 63 31 32 1 64 31 33 1 65 32 34 1 66 32 65 1 67 32 66 1 68 33 35 1 69 33 67 1 70 33 68 1 71 34 69 1 72 34 70 1 73 34 71 1 74 35 72 1 75 35 73 1 76 35 74 1 @SUBSTRUCTURE 1 noname 1