@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440353 73 77 1 SMALL USER_CHARGES @ATOM 1 O1 52.2816 -13.8469 -1.1415 O.2 1 noname -0.2533 2 C1 53.4936 -13.5679 -1.0114 C.2 1 noname 0.1244 3 N1 53.9876 -13.6058 0.2506 N.3 1 noname -0.1254 4 N2 54.2886 -13.2639 -2.0704 N.3 1 noname -0.1121 5 C2 55.2716 -13.3438 0.6057 C.2 1 noname -0.0178 6 C3 53.9555 -13.1688 -3.3834 C.2 1 noname -0.0192 7 C4 55.9426 -14.2588 1.4337 C.2 1 noname -0.0292 8 C5 55.9416 -12.1747 0.1957 C.2 1 noname -0.0292 9 N3 54.8165 -12.8438 -4.3794 N.3 1 noname 0.0058 10 C6 52.7054 -13.3257 -3.9694 C.2 1 noname 0.0291 11 C7 57.2766 -14.0307 1.8118 C.2 1 noname -0.0369 12 C8 57.2756 -11.9506 0.5707 C.2 1 noname -0.0369 13 N4 54.1685 -12.7697 -5.5064 N.2 1 noname -0.3044 14 C9 56.1606 -12.5837 -4.2863 C.2 1 noname -0.0222 15 C10 52.8704 -13.0587 -5.3184 C.2 1 noname 0.0308 16 C11 57.9745 -12.8756 1.3818 C.2 1 noname -0.0382 17 C12 56.7436 -11.6286 -5.1483 C.2 1 noname -0.0466 18 C13 57.0045 -13.2477 -3.3653 C.2 1 noname -0.0466 19 C14 51.8163 -13.0807 -6.3594 C.3 1 noname 0.0585 20 C15 59.3285 -12.6386 1.7618 C.2 1 noname -0.0205 21 C16 58.1126 -11.3236 -5.0743 C.2 1 noname -0.0625 22 C17 58.3756 -12.9486 -3.2902 C.2 1 noname -0.0625 23 C18 51.1742 -14.4827 -6.4323 C.3 1 noname -0.0545 24 C19 50.7242 -12.0376 -6.0413 C.3 1 noname -0.0545 25 C20 52.4103 -12.7446 -7.7434 C.3 1 noname -0.0545 26 C21 59.8285 -13.0425 3.0209 C.2 1 noname 0.0163 27 C22 60.2355 -11.9715 0.9048 C.2 1 noname -0.0201 28 C23 58.9385 -11.9806 -4.1442 C.2 1 noname -0.0776 29 N5 61.1065 -12.7665 3.3800 N.2 1 noname -0.2228 30 C24 61.5565 -11.7125 1.2979 C.2 1 noname 0.0078 31 C25 60.3726 -11.6545 -4.0862 C.3 1 noname -0.0059 32 C26 61.9795 -12.1144 2.5720 C.2 1 noname 0.0574 33 O2 63.2485 -11.8274 2.9670 O.3 1 noname -0.2389 34 C27 63.6485 -12.1003 4.3131 C.3 1 noname 0.0802 35 C28 65.0255 -11.6213 4.5272 C.2 1 noname -0.0434 36 C29 65.3224 -10.2512 4.3822 C.2 1 noname -0.0497 37 C30 66.0545 -12.5143 4.8893 C.2 1 noname -0.0497 38 C31 66.6294 -9.7791 4.5953 C.2 1 noname -0.0585 39 C32 67.3615 -12.0432 5.1023 C.2 1 noname -0.0585 40 C33 67.6494 -10.6751 4.9563 C.2 1 noname -0.0611 41 H1 53.3805 -13.8918 0.9497 H 1 noname 0.1385 42 H2 55.2146 -13.0828 -1.8603 H 1 noname 0.1398 43 H3 55.4655 -15.1018 1.7548 H 1 noname 0.0639 44 H4 55.4615 -11.4846 -0.3852 H 1 noname 0.0639 45 H5 51.8293 -13.5637 -3.5053 H 1 noname 0.0674 46 H6 57.7396 -14.7287 2.3949 H 1 noname 0.0629 47 H7 57.7286 -11.0916 0.2558 H 1 noname 0.0629 48 H8 56.1625 -11.1376 -5.8283 H 1 noname 0.0643 49 H9 56.6285 -13.9677 -2.7492 H 1 noname 0.0643 50 H10 58.5076 -10.6205 -5.7003 H 1 noname 0.0626 51 H11 58.9625 -13.4396 -2.6151 H 1 noname 0.0626 52 H12 50.6872 -14.7276 -5.4873 H 1 noname 0.0240 53 H13 51.9382 -15.2336 -6.6433 H 1 noname 0.0240 54 H14 50.4282 -14.5076 -7.2263 H 1 noname 0.0240 55 H15 51.1572 -11.0355 -6.0253 H 1 noname 0.0240 56 H16 50.2682 -12.2435 -5.0712 H 1 noname 0.0240 57 H17 49.9471 -12.0715 -6.8063 H 1 noname 0.0240 58 H18 53.1923 -13.4606 -8.0024 H 1 noname 0.0240 59 H19 52.8383 -11.7405 -7.7343 H 1 noname 0.0240 60 H20 51.6292 -12.7866 -8.5024 H 1 noname 0.0240 61 H21 59.2295 -13.5295 3.6880 H 1 noname 0.0846 62 H22 59.9405 -11.6715 -0.0251 H 1 noname 0.0631 63 H23 62.1985 -11.2284 0.6689 H 1 noname 0.0667 64 H24 60.8795 -12.2395 -3.3181 H 1 noname 0.0279 65 H25 60.8335 -11.8685 -5.0511 H 1 noname 0.0279 66 H26 60.4975 -10.5945 -3.8591 H 1 noname 0.0279 67 H27 62.9844 -11.5842 5.0102 H 1 noname 0.0624 68 H28 63.5804 -13.1753 4.4992 H 1 noname 0.0624 69 H29 64.5853 -9.5941 4.1193 H 1 noname 0.0626 70 H30 65.8544 -13.5093 4.9983 H 1 noname 0.0626 71 H31 66.8364 -8.7850 4.4893 H 1 noname 0.0622 72 H32 68.1015 -12.6952 5.3654 H 1 noname 0.0622 73 H33 68.5974 -10.3330 5.1124 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 41 1 6 4 6 1 7 4 42 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 43 1 14 8 12 2 15 8 44 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 45 1 20 11 16 2 21 11 46 1 22 12 16 1 23 12 47 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 48 1 31 18 22 2 32 18 49 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 2 37 20 27 1 38 21 28 2 39 21 50 1 40 22 28 1 41 22 51 1 42 23 52 1 43 23 53 1 44 23 54 1 45 24 55 1 46 24 56 1 47 24 57 1 48 25 58 1 49 25 59 1 50 25 60 1 51 26 29 1 52 26 61 1 53 27 30 2 54 27 62 1 55 28 31 1 56 29 32 2 57 30 32 1 58 30 63 1 59 31 64 1 60 31 65 1 61 31 66 1 62 32 33 1 63 33 34 1 64 34 35 1 65 34 67 1 66 34 68 1 67 35 36 2 68 35 37 1 69 36 38 1 70 36 69 1 71 37 39 2 72 37 70 1 73 38 40 2 74 38 71 1 75 39 40 1 76 39 72 1 77 40 73 1 @SUBSTRUCTURE 1 noname 1