@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439517 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 35.4296 -15.7384 -2.0239 O.2 1 noname -0.2747 2 C1 35.6185 -15.5724 -0.7980 C.2 1 noname 0.0382 3 N1 34.7695 -14.8804 0.0029 N.3 1 noname -0.1345 4 N2 36.7174 -16.0963 -0.2140 N.3 1 noname -0.0587 5 C2 33.6015 -14.2494 -0.3119 C.2 1 noname -0.0058 6 C3 37.7113 -16.8462 -0.9019 C.3 1 noname 0.0011 7 C4 32.9485 -13.6024 0.7540 C.2 1 noname -0.0226 8 C5 33.0075 -14.1923 -1.5918 C.2 1 noname -0.0226 9 C6 37.8042 -18.2471 -0.2898 C.3 1 noname -0.0521 10 C7 31.7415 -12.9123 0.5530 C.2 1 noname -0.0144 11 C8 31.7995 -13.5023 -1.7937 C.2 1 noname -0.0144 12 C9 31.1474 -12.8483 -0.7258 C.2 1 noname -0.0189 13 C10 29.9335 -12.1463 -0.9327 C.2 1 noname 0.0470 14 N3 29.3655 -12.0783 -2.1676 N.2 1 noname -0.2299 15 N4 29.3085 -11.5043 0.0892 N.2 1 noname -0.2350 16 C11 28.2115 -11.4192 -2.4675 C.2 1 noname 0.0511 17 C12 28.1415 -10.8653 -0.1376 C.2 1 noname 0.0638 18 N5 27.8765 -11.3402 -3.7974 N.3 1 noname -0.0838 19 C13 27.5315 -10.8222 -1.3815 C.2 1 noname 0.0218 20 C14 27.3065 -10.1993 0.7373 C.2 1 noname 0.0635 21 C15 28.3424 -12.3311 -4.7343 C.3 1 noname 0.0391 22 C16 27.2035 -10.2052 -4.3593 C.3 1 noname 0.0285 23 N6 26.3275 -10.2312 -1.1895 N.3 1 noname 0.0131 24 N7 26.2075 -9.8502 0.0494 N.2 1 noname -0.2730 25 C17 29.2113 -11.6551 -5.8082 C.3 1 noname 0.0627 26 C18 27.1634 -13.0660 -5.4042 C.3 1 noname -0.0377 27 C19 28.0614 -9.5762 -5.4692 C.3 1 noname 0.0599 28 C20 25.2166 -10.1482 -2.0694 C.3 1 noname -0.0290 29 O2 28.4893 -10.5741 -6.3921 O.3 1 noname -0.3783 30 C21 26.2834 -13.7769 -4.3672 C.3 1 noname -0.0638 31 H1 35.0344 -14.8243 0.9339 H 1 noname 0.1384 32 H2 36.8383 -15.9543 0.7369 H 1 noname 0.1323 33 H3 37.4923 -16.9402 -1.9678 H 1 noname 0.0430 34 H4 38.6722 -16.3432 -0.7868 H 1 noname 0.0430 35 H5 33.3534 -13.6283 1.6910 H 1 noname 0.0639 36 H6 33.4414 -14.6473 -2.3917 H 1 noname 0.0639 37 H7 38.5772 -18.8170 -0.8058 H 1 noname 0.0243 38 H8 38.0592 -18.1731 0.7681 H 1 noname 0.0243 39 H9 36.8483 -18.7590 -0.3978 H 1 noname 0.0243 40 H10 31.3005 -12.4533 1.3520 H 1 noname 0.0630 41 H11 31.4014 -13.4813 -2.7336 H 1 noname 0.0630 42 H12 27.4685 -10.0492 1.7333 H 1 noname 0.0880 43 H13 28.9543 -13.0970 -4.2553 H 1 noname 0.0495 44 H14 27.0375 -9.4202 -3.6243 H 1 noname 0.0459 45 H15 26.2465 -10.5101 -4.7832 H 1 noname 0.0459 46 H16 30.1262 -11.2781 -5.3482 H 1 noname 0.0583 47 H17 29.4762 -12.3760 -6.5821 H 1 noname 0.0583 48 H18 26.5544 -12.3640 -5.9731 H 1 noname 0.0280 49 H19 27.5603 -13.8149 -6.0911 H 1 noname 0.0280 50 H20 27.4784 -8.8222 -5.9971 H 1 noname 0.0580 51 H21 28.9353 -9.1002 -5.0222 H 1 noname 0.0580 52 H22 24.2976 -10.3122 -1.5044 H 1 noname 0.0453 53 H23 25.1725 -9.1572 -2.5213 H 1 noname 0.0453 54 H24 25.2705 -10.9131 -2.8423 H 1 noname 0.0453 55 H25 25.4964 -14.3318 -4.8781 H 1 noname 0.0231 56 H26 26.8893 -14.4678 -3.7822 H 1 noname 0.0231 57 H27 25.8284 -13.0429 -3.7022 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 1 7 4 32 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 33 1 12 6 34 1 13 7 10 1 14 7 35 1 15 8 11 2 16 8 36 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 12 2 21 10 40 1 22 11 12 1 23 11 41 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 20 42 1 38 21 25 1 39 21 26 1 40 21 43 1 41 22 27 1 42 22 44 1 43 22 45 1 44 23 28 1 45 23 24 1 46 25 29 1 47 25 46 1 48 25 47 1 49 26 30 1 50 26 48 1 51 26 49 1 52 27 29 1 53 27 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @SUBSTRUCTURE 1 noname 1