@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3928 43 45 1 SMALL USER_CHARGES @ATOM 1 O1 -3.9829 0.0883 0.2651 O.3 1 noname -0.2729 2 C1 -2.6839 0.4124 0.0072 C.2 1 noname 0.0195 3 C2 -4.6139 -1.0795 -0.2678 C.3 1 noname 0.0546 4 C3 -1.8409 -0.3345 -0.8467 C.2 1 noname 0.0238 5 C4 -2.1879 1.5765 0.6332 C.2 1 noname -0.0110 6 C5 -6.0630 -1.1345 0.2372 C.3 1 noname -0.0162 7 C6 -0.5269 0.1125 -1.0557 C.2 1 noname 0.0183 8 C7 -0.8659 2.0105 0.4193 C.2 1 noname -0.0190 9 C8 -6.1271 -1.1465 1.7753 C.3 1 noname -0.0002 10 N1 0.4270 -0.4014 -1.8406 N.2 1 noname -0.2397 11 C9 -0.0349 1.2575 -0.4306 C.2 1 noname -0.0539 12 N2 -5.3731 -2.2705 2.3703 N.3 1 noname -0.3092 13 C10 1.4870 0.4176 -1.7006 C.2 1 noname -0.0346 14 N3 1.2389 1.4316 -0.8396 N.3 1 noname -0.0190 15 C11 -5.2951 -2.0944 3.8324 C.3 1 noname -0.0136 16 C12 -6.0152 -3.5655 2.0734 C.3 1 noname -0.0136 17 C13 2.1229 2.4237 -0.4915 C.2 1 noname -0.0236 18 C14 2.2319 2.8758 0.8435 C.2 1 noname -0.0547 19 C15 2.9639 3.0117 -1.4645 C.2 1 noname -0.0547 20 C16 3.1309 3.8968 1.1915 C.2 1 noname -0.0619 21 C17 3.8649 4.0338 -1.1195 C.2 1 noname -0.0619 22 C18 3.9448 4.4799 0.2085 C.2 1 noname -0.0850 23 H1 -4.6240 -1.0375 -1.3588 H 1 noname 0.0572 24 H2 -4.0850 -1.9775 0.0572 H 1 noname 0.0572 25 H3 -2.1769 -1.1745 -1.3167 H 1 noname 0.0673 26 H4 -2.7990 2.1185 1.2453 H 1 noname 0.0650 27 H5 -6.5951 -0.2564 -0.1306 H 1 noname 0.0303 28 H6 -6.5501 -2.0245 -0.1597 H 1 noname 0.0303 29 H7 -0.5310 2.8646 0.8644 H 1 noname 0.0644 30 H8 -5.7071 -0.2054 2.1343 H 1 noname 0.0431 31 H9 -7.1732 -1.1914 2.0834 H 1 noname 0.0431 32 H10 2.3739 0.2756 -2.1885 H 1 noname 0.1019 33 H11 -4.7322 -2.9174 4.2745 H 1 noname 0.0394 34 H12 -4.7812 -1.1603 4.0655 H 1 noname 0.0394 35 H13 -6.2952 -2.0704 4.2705 H 1 noname 0.0394 36 H14 -5.5032 -4.3655 2.6065 H 1 noname 0.0394 37 H15 -7.0643 -3.5524 2.3754 H 1 noname 0.0394 38 H16 -5.9522 -3.7744 1.0064 H 1 noname 0.0394 39 H17 1.6598 2.4538 1.5745 H 1 noname 0.0642 40 H18 2.9118 2.7058 -2.4355 H 1 noname 0.0642 41 H19 3.1948 4.2129 2.1606 H 1 noname 0.0623 42 H20 4.4579 4.4549 -1.8354 H 1 noname 0.0623 43 H21 4.5968 5.2240 0.4596 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 23 1 7 3 24 1 8 4 7 1 9 4 25 1 10 5 8 2 11 5 26 1 12 6 9 1 13 6 27 1 14 6 28 1 15 7 10 1 16 7 11 2 17 8 11 1 18 8 29 1 19 9 12 1 20 9 30 1 21 9 31 1 22 10 13 2 23 11 14 1 24 12 15 1 25 12 16 1 26 13 14 1 27 13 32 1 28 14 17 1 29 15 33 1 30 15 34 1 31 15 35 1 32 16 36 1 33 16 37 1 34 16 38 1 35 17 18 2 36 17 19 1 37 18 20 1 38 18 39 1 39 19 21 2 40 19 40 1 41 20 22 2 42 20 41 1 43 21 22 1 44 21 42 1 45 22 43 1 @SUBSTRUCTURE 1 noname 1