@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445946 32 34 1 SMALL USER_CHARGES @ATOM 1 O1 10.0604 -4.2409 0.3457 O.2 1 noname -0.2996 2 C1 8.9774 -3.7139 0.1197 C.2 1 noname 0.0684 3 C2 7.8344 -4.3228 0.6157 C.2 1 noname 0.0030 4 C3 8.9284 -2.5778 -0.6181 C.2 1 noname 0.0377 5 C4 7.7133 -5.7288 0.5958 C.2 1 noname 0.0139 6 C5 6.7783 -3.5598 1.1598 C.2 1 noname 0.0139 7 C6 10.0203 -1.8708 -0.9491 C.2 1 noname 0.0100 8 C7 6.5543 -6.3338 1.1078 C.2 1 noname 0.0104 9 C8 5.6383 -4.2088 1.6588 C.2 1 noname 0.0104 10 C9 9.9763 -0.7087 -1.6940 C.2 1 noname 0.0070 11 N1 5.5633 -5.5617 1.6179 N.2 1 noname -0.2372 12 N2 8.7893 -0.1647 -2.0720 N.2 1 noname -0.2430 13 C10 11.1672 -0.0567 -2.0700 C.2 1 noname -0.0262 14 C11 8.6832 0.9782 -2.7949 C.2 1 noname 0.0260 15 C12 11.1031 1.1282 -2.8199 C.2 1 noname -0.0314 16 C13 9.8572 1.6663 -3.1929 C.2 1 noname -0.0009 17 C14 7.4182 1.4823 -3.1479 C.2 1 noname -0.0159 18 C15 9.7491 2.8553 -3.9408 C.2 1 noname -0.0421 19 C16 7.3192 2.6703 -3.8928 C.2 1 noname -0.0526 20 C17 8.4811 3.3554 -4.2868 C.2 1 noname -0.0590 21 H1 8.0413 -2.2538 -0.9281 H 1 noname 0.0664 22 H2 8.4603 -6.3097 0.2128 H 1 noname 0.0646 23 H3 6.8343 -2.5408 1.1988 H 1 noname 0.0646 24 H4 10.9053 -2.1978 -0.6410 H 1 noname 0.0646 25 H5 6.4583 -7.3497 1.0979 H 1 noname 0.0839 26 H6 4.8693 -3.6667 2.0539 H 1 noname 0.0839 27 H7 12.0761 -0.4376 -1.8030 H 1 noname 0.0645 28 H8 11.9691 1.5973 -3.0899 H 1 noname 0.0630 29 H9 6.5722 0.9883 -2.8628 H 1 noname 0.0645 30 H10 10.5861 3.3624 -4.2327 H 1 noname 0.0629 31 H11 6.4011 3.0364 -4.1468 H 1 noname 0.0623 32 H12 8.4051 4.2174 -4.8267 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 21 1 8 5 8 1 9 5 22 1 10 6 9 2 11 6 23 1 12 7 10 1 13 7 24 1 14 8 11 2 15 8 25 1 16 9 11 1 17 9 26 1 18 10 12 2 19 10 13 1 20 12 14 1 21 13 15 2 22 13 27 1 23 14 16 1 24 14 17 2 25 15 16 1 26 15 28 1 27 16 18 2 28 17 19 1 29 17 29 1 30 18 20 1 31 18 30 1 32 19 20 2 33 19 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1