@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447100 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 0.5296 -12.0526 1.7661 O.2 1 noname -0.2904 2 C1 1.1166 -11.1705 2.4282 C.2 1 noname 0.0583 3 N1 2.1115 -10.4485 1.8552 N.3 1 noname 0.0400 4 C2 0.7555 -10.9235 3.7653 C.2 1 noname 0.0684 5 C3 2.7625 -9.4844 2.5603 C.2 1 noname -0.0081 6 C4 1.4505 -9.9204 4.4643 C.2 1 noname -0.0239 7 N2 2.4095 -9.2613 3.8084 N.2 1 noname -0.2268 8 C5 3.8426 -8.6983 1.9503 C.3 1 noname 0.0751 9 N3 1.2124 -9.5854 5.7794 N.3 1 noname -0.1067 10 C6 4.9715 -9.5583 1.5503 C.2 1 noname 0.1373 11 C7 1.9564 -8.5493 6.4395 C.3 1 noname 0.0281 12 C8 0.2463 -10.2233 6.6285 C.3 1 noname 0.0281 13 O2 4.7315 -10.3453 0.6063 O.2 1 noname -0.2719 14 N4 6.2245 -9.4813 2.1134 N.3 1 noname -0.1281 15 C9 2.6854 -9.1443 7.6536 C.3 1 noname 0.0599 16 C10 0.9663 -10.8243 7.8456 C.3 1 noname 0.0599 17 C11 7.3305 -10.1683 1.7134 C.2 1 noname -0.0155 18 C12 6.5645 -8.5922 3.1915 C.3 1 noname 0.0234 19 O3 1.7443 -9.8162 8.4886 O.3 1 noname -0.3786 20 C13 8.4565 -9.6842 2.3775 C.2 1 noname -0.0271 21 C14 7.4775 -11.2233 0.7865 C.2 1 noname -0.0330 22 C15 8.1055 -8.6212 3.3045 C.3 1 noname -0.0100 23 C16 5.9414 -9.0412 4.5286 C.3 1 noname -0.0483 24 C17 9.7395 -10.2011 2.1366 C.2 1 noname -0.0486 25 C18 8.7555 -11.7573 0.5365 C.2 1 noname -0.0534 26 C19 9.8835 -11.2461 1.2066 C.2 1 noname -0.0597 27 H1 2.3655 -10.6274 0.9362 H 1 noname 0.1386 28 H2 0.0094 -11.4695 4.1913 H 1 noname 0.0708 29 H3 3.4545 -8.1983 1.0623 H 1 noname 0.0438 30 H4 4.1635 -7.9303 2.6494 H 1 noname 0.0438 31 H5 1.2633 -7.7822 6.7875 H 1 noname 0.0459 32 H6 2.6974 -8.0682 5.7995 H 1 noname 0.0459 33 H7 -0.4646 -9.4733 6.9785 H 1 noname 0.0459 34 H8 -0.3166 -11.0163 6.1445 H 1 noname 0.0459 35 H9 3.4443 -9.8503 7.3126 H 1 noname 0.0580 36 H10 3.1663 -8.3462 8.2186 H 1 noname 0.0580 37 H11 1.6183 -11.6363 7.5186 H 1 noname 0.0580 38 H12 0.2312 -11.2173 8.5486 H 1 noname 0.0580 39 H13 6.2584 -7.5691 2.9635 H 1 noname 0.0476 40 H14 6.6724 -11.6072 0.2935 H 1 noname 0.0639 41 H15 8.5385 -7.6741 2.9786 H 1 noname 0.0332 42 H16 8.4385 -8.8642 4.3156 H 1 noname 0.0332 43 H17 6.3084 -8.4031 5.3336 H 1 noname 0.0247 44 H18 4.8584 -8.9661 4.4936 H 1 noname 0.0247 45 H19 6.2204 -10.0752 4.7366 H 1 noname 0.0247 46 H20 10.5515 -9.8291 2.6306 H 1 noname 0.0626 47 H21 8.8644 -12.5182 -0.1344 H 1 noname 0.0623 48 H22 10.8074 -11.6371 1.0197 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 27 1 6 4 6 2 7 4 28 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 29 1 14 8 30 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 31 1 21 11 32 1 22 12 16 1 23 12 33 1 24 12 34 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 35 1 29 15 36 1 30 16 19 1 31 16 37 1 32 16 38 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 23 1 37 18 39 1 38 20 24 1 39 20 22 1 40 21 25 2 41 21 40 1 42 22 41 1 43 22 42 1 44 23 43 1 45 23 44 1 46 23 45 1 47 24 26 2 48 24 46 1 49 25 26 1 50 25 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1