@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4032 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 2.2239 0.1777 1.4229 S.3 1 noname -0.0500 2 S2 2.3059 -1.6501 0.4559 S.3 1 noname -0.0500 3 C1 0.5788 0.6518 1.1480 C.2 1 noname -0.0139 4 C2 2.2388 -1.1721 -1.2089 C.2 1 noname -0.0139 5 N1 -0.4841 -0.0001 1.6611 N.3 1 noname -0.0042 6 C3 0.1528 1.7059 0.3300 C.2 1 noname 0.0364 7 N2 1.1708 -1.4250 -1.9919 N.3 1 noname -0.0042 8 C4 3.2018 -0.4450 -1.9209 C.2 1 noname 0.0364 9 C5 -1.6002 0.6019 1.2161 C.2 1 noname -0.0636 10 C6 -0.4422 -1.1350 2.5202 C.3 1 noname -0.0538 11 C7 -1.2432 1.6649 0.3881 C.2 1 noname -0.0096 12 C8 0.9607 2.5869 -0.4238 C.2 1 noname 0.1021 13 C9 1.3957 -0.8810 -3.2018 C.2 1 noname -0.0636 14 C10 0.0117 -2.1280 -1.5548 C.3 1 noname -0.0538 15 C11 2.6478 -0.2649 -3.1909 C.2 1 noname -0.0096 16 C12 4.4528 0.0190 -1.4539 C.2 1 noname 0.1021 17 C13 -2.9493 0.2960 1.4672 C.2 1 noname -0.0444 18 C14 -2.2333 2.4600 -0.2188 C.2 1 noname -0.0337 19 O1 0.4156 3.4580 -1.1398 O.2 1 noname -0.2736 20 N3 2.3177 2.4940 -0.3777 N.3 1 noname -0.1376 21 C15 0.5876 -0.8569 -4.3528 C.2 1 noname -0.0444 22 C16 3.1287 0.3981 -4.3359 C.2 1 noname -0.0337 23 O2 5.1857 0.6791 -2.2258 O.2 1 noname -0.2736 24 N4 4.8467 -0.2109 -0.1718 N.3 1 noname -0.1376 25 C17 -3.9534 1.0870 0.8682 C.2 1 noname -0.0478 26 C18 -3.5883 2.1640 0.0291 C.2 1 noname -0.0565 27 C19 3.2146 3.2230 -1.0907 C.2 1 noname -0.0222 28 C20 1.0576 -0.1968 -5.5088 C.2 1 noname -0.0478 29 C21 2.3256 0.4271 -5.4918 C.2 1 noname -0.0565 30 C22 5.9847 0.2370 0.4222 C.2 1 noname -0.0222 31 C23 -5.3774 0.8051 1.1073 C.3 1 noname -0.0006 32 C24 4.4256 3.5651 -0.4576 C.2 1 noname -0.0361 33 C25 3.0266 3.5711 -2.4467 C.2 1 noname -0.0361 34 C26 0.2445 -0.1498 -6.7327 C.3 1 noname -0.0006 35 C27 5.8946 0.6611 1.7623 C.2 1 noname -0.0361 36 C28 7.2417 0.2621 -0.2207 C.2 1 noname -0.0361 37 C29 5.4245 4.2622 -1.1576 C.2 1 noname -0.0544 38 C30 4.0245 4.2702 -3.1467 C.2 1 noname -0.0544 39 C31 7.0326 1.1262 2.4433 C.2 1 noname -0.0544 40 C32 8.3806 0.7272 0.4583 C.2 1 noname -0.0544 41 C33 5.2235 4.6172 -2.5016 C.2 1 noname -0.0620 42 C34 8.2756 1.1612 1.7904 C.2 1 noname -0.0620 43 H1 -0.9383 -1.9770 2.0362 H 1 noname 0.0436 44 H2 -0.9582 -0.9050 3.4542 H 1 noname 0.0436 45 H3 0.5837 -1.4200 2.7533 H 1 noname 0.0436 46 H4 -0.4423 -1.5999 -0.7158 H 1 noname 0.0436 47 H5 0.2936 -3.1309 -1.2328 H 1 noname 0.0436 48 H6 -0.7293 -2.2149 -2.3498 H 1 noname 0.0436 49 H7 -3.1954 -0.4869 2.0742 H 1 noname 0.0645 50 H8 -1.9854 3.2401 -0.8277 H 1 noname 0.0629 51 H9 2.6906 1.8560 0.2442 H 1 noname 0.1374 52 H10 -0.3273 -1.3069 -4.3518 H 1 noname 0.0645 53 H11 4.0387 0.8571 -4.3388 H 1 noname 0.0629 54 H12 4.2286 -0.6898 0.3962 H 1 noname 0.1374 55 H13 -4.3124 2.7371 -0.4057 H 1 noname 0.0625 56 H14 2.6656 0.9072 -6.3257 H 1 noname 0.0625 57 H15 -5.5045 -0.0488 1.7743 H 1 noname 0.0279 58 H16 -5.8505 1.6772 1.5623 H 1 noname 0.0279 59 H17 -5.8705 0.5861 0.1593 H 1 noname 0.0279 60 H18 4.5855 3.3011 0.5153 H 1 noname 0.0639 61 H19 2.1705 3.3032 -2.9327 H 1 noname 0.0639 62 H20 -0.7054 -0.6698 -6.5967 H 1 noname 0.0279 63 H21 0.0395 0.8882 -6.9967 H 1 noname 0.0279 64 H22 0.7875 -0.6247 -7.5507 H 1 noname 0.0279 65 H23 4.9965 0.6392 2.2464 H 1 noname 0.0639 66 H24 7.3326 -0.0598 -1.1847 H 1 noname 0.0639 67 H25 6.2995 4.5052 -0.6906 H 1 noname 0.0623 68 H26 3.8805 4.5182 -4.1256 H 1 noname 0.0623 69 H27 6.9566 1.4372 3.4124 H 1 noname 0.0623 70 H28 9.2846 0.7462 -0.0146 H 1 noname 0.0623 71 H29 5.9495 5.1213 -3.0115 H 1 noname 0.0622 72 H30 9.1025 1.4993 2.2845 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 43 1 19 10 44 1 20 10 45 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 46 1 27 14 47 1 28 14 48 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 49 1 34 18 26 2 35 18 50 1 36 20 27 1 37 20 51 1 38 21 28 2 39 21 52 1 40 22 29 2 41 22 53 1 42 24 30 1 43 24 54 1 44 25 31 1 45 25 26 1 46 26 55 1 47 27 32 2 48 27 33 1 49 28 34 1 50 28 29 1 51 29 56 1 52 30 35 2 53 30 36 1 54 31 57 1 55 31 58 1 56 31 59 1 57 32 37 1 58 32 60 1 59 33 38 2 60 33 61 1 61 34 62 1 62 34 63 1 63 34 64 1 64 35 39 1 65 35 65 1 66 36 40 2 67 36 66 1 68 37 41 2 69 37 67 1 70 38 41 1 71 38 68 1 72 39 42 2 73 39 69 1 74 40 42 1 75 40 70 1 76 41 71 1 77 42 72 1 @SUBSTRUCTURE 1 noname 1