@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3990 72 77 1 SMALL USER_CHARGES @ATOM 1 S1 2.2327 -0.2677 1.7859 S.3 1 noname -0.0614 2 S2 2.2197 -2.0187 2.8869 S.3 1 noname -0.0614 3 C1 0.5406 0.0263 1.5679 C.2 1 noname -0.0594 4 C2 2.3406 -1.4376 4.5130 C.2 1 noname -0.0594 5 N1 -0.4263 -0.8956 1.7170 N.3 1 noname -0.0417 6 C3 -0.0323 1.2524 1.2240 C.2 1 noname 0.0048 7 N2 2.7276 -0.1975 4.8651 N.3 1 noname -0.0417 8 C4 2.0486 -2.1766 5.6591 C.2 1 noname 0.0048 9 C5 -1.6114 -0.3235 1.4640 C.2 1 noname -0.0742 10 C6 -1.4034 1.0204 1.1560 C.2 1 noname -0.0216 11 C7 0.6795 2.5214 0.9890 C.3 1 noname 0.0494 12 C8 2.7145 -0.1035 6.2022 C.2 1 noname -0.0742 13 C9 2.2935 -1.3225 6.7311 C.2 1 noname -0.0216 14 C10 1.5595 -3.5675 5.7031 C.3 1 noname 0.0494 15 C11 -2.9004 -0.8785 1.4681 C.2 1 noname -0.0426 16 C12 -2.4815 1.8665 0.8471 C.2 1 noname -0.0381 17 C13 1.4495 2.9435 2.1671 C.2 1 noname 0.0407 18 C14 3.0405 0.9765 7.0372 C.2 1 noname -0.0426 19 C15 2.1735 -1.5075 8.1192 C.2 1 noname -0.0381 20 C16 0.2254 -3.6545 6.3112 C.2 1 noname 0.0407 21 C17 -3.9895 -0.0414 1.1501 C.2 1 noname -0.0510 22 C18 -3.7815 1.3215 0.8461 C.2 1 noname -0.0538 23 O1 2.6895 3.0846 2.0712 O.2 1 noname -0.2951 24 N3 0.8284 3.1535 3.3481 N.3 1 noname -0.0759 25 C19 2.9225 0.8055 8.4313 C.2 1 noname -0.0510 26 C20 2.4914 -0.4274 8.9683 C.2 1 noname -0.0538 27 O2 0.0594 -4.3604 7.3302 O.2 1 noname -0.2951 28 N4 -0.7995 -2.9424 5.7952 N.3 1 noname -0.0759 29 C21 1.5354 3.5236 4.5232 C.3 1 noname 0.0278 30 C22 -2.0896 -2.9143 6.3903 C.3 1 noname 0.0278 31 C23 0.6253 3.5856 5.6812 C.2 1 noname -0.0486 32 C24 -2.9447 -1.9163 5.7233 C.2 1 noname -0.0486 33 C25 -0.0387 2.4227 6.1223 C.2 1 noname -0.0531 34 C26 0.4243 4.7967 6.3753 C.2 1 noname -0.0531 35 C27 -2.5517 -0.5622 5.6953 C.2 1 noname -0.0531 36 C28 -4.1717 -2.2872 5.1354 C.2 1 noname -0.0531 37 C29 -0.8868 2.4687 7.2424 C.2 1 noname -0.0594 38 C30 -0.4277 4.8448 7.4924 C.2 1 noname -0.0594 39 C31 -3.3718 0.4078 5.0944 C.2 1 noname -0.0594 40 C32 -4.9958 -1.3182 4.5374 C.2 1 noname -0.0594 41 C33 -1.0828 3.6808 7.9265 C.2 1 noname -0.0613 42 C34 -4.5979 0.0298 4.5204 C.2 1 noname -0.0613 43 H1 -0.2874 -1.8255 1.9550 H 1 noname 0.1533 44 H2 2.9815 0.5094 4.2511 H 1 noname 0.1533 45 H3 -0.0284 3.3115 0.7391 H 1 noname 0.0412 46 H4 1.3585 2.3895 0.1441 H 1 noname 0.0412 47 H5 1.5024 -3.9735 4.6921 H 1 noname 0.0412 48 H6 2.2624 -4.1715 6.2771 H 1 noname 0.0412 49 H7 -3.0465 -1.8625 1.6952 H 1 noname 0.0642 50 H8 -2.3325 2.8505 0.6231 H 1 noname 0.0629 51 H9 3.3504 1.8665 6.6463 H 1 noname 0.0642 52 H10 1.8614 -2.3985 8.5063 H 1 noname 0.0629 53 H11 -4.9356 -0.4224 1.1472 H 1 noname 0.0623 54 H12 -4.5796 1.9165 0.6222 H 1 noname 0.0622 55 H13 -0.1316 3.0236 3.3982 H 1 noname 0.1313 56 H14 3.1494 1.5785 9.0574 H 1 noname 0.0623 57 H15 2.4094 -0.5384 9.9793 H 1 noname 0.0622 58 H16 -0.6326 -2.3913 5.0153 H 1 noname 0.1313 59 H17 2.0153 4.4916 4.3572 H 1 noname 0.0483 60 H18 2.3133 2.7857 4.7262 H 1 noname 0.0483 61 H19 -2.5327 -3.9113 6.3303 H 1 noname 0.0483 62 H20 -1.9976 -2.6403 7.4433 H 1 noname 0.0483 63 H21 0.1012 1.5387 5.6334 H 1 noname 0.0626 64 H22 0.9012 5.6458 6.0703 H 1 noname 0.0626 65 H23 -1.6658 -0.2821 6.1164 H 1 noname 0.0626 66 H24 -4.4708 -3.2622 5.1484 H 1 noname 0.0626 67 H25 -1.3598 1.6228 7.5615 H 1 noname 0.0622 68 H26 -0.5668 5.7248 7.9904 H 1 noname 0.0622 69 H27 -3.0789 1.3848 5.0764 H 1 noname 0.0622 70 H28 -5.8829 -1.5921 4.1165 H 1 noname 0.0622 71 H29 -1.6999 3.7139 8.7385 H 1 noname 0.0622 72 H30 -5.1960 0.7328 4.0855 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 43 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 44 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 45 1 21 11 46 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 47 1 27 14 48 1 28 15 21 2 29 15 49 1 30 16 22 2 31 16 50 1 32 17 23 2 33 17 24 1 34 18 25 2 35 18 51 1 36 19 26 2 37 19 52 1 38 20 27 2 39 20 28 1 40 21 22 1 41 21 53 1 42 22 54 1 43 24 29 1 44 24 55 1 45 25 26 1 46 25 56 1 47 26 57 1 48 28 30 1 49 28 58 1 50 29 31 1 51 29 59 1 52 29 60 1 53 30 32 1 54 30 61 1 55 30 62 1 56 31 33 2 57 31 34 1 58 32 35 2 59 32 36 1 60 33 37 1 61 33 63 1 62 34 38 2 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