@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442697 41 45 1 SMALL USER_CHARGES @ATOM 1 N1 4.0837 -9.3140 -0.5206 N.2 1 noname -0.2287 2 C1 3.0116 -9.5689 0.2783 C.2 1 noname 0.0658 3 C2 5.1236 -10.1769 -0.5856 C.2 1 noname 0.0149 4 N2 1.9486 -8.7269 0.3563 N.3 1 noname 0.0148 5 C3 2.9836 -10.7509 1.0443 C.2 1 noname -0.0123 6 N3 5.1095 -11.3099 0.1434 N.3 1 noname -0.0821 7 C4 6.3116 -10.1269 -1.3125 C.2 1 noname 0.0586 8 C5 1.7945 -7.5529 -0.3125 C.2 1 noname 0.0028 9 C6 4.0756 -11.6309 0.9574 C.2 1 noname -0.0445 10 N4 6.1875 -11.9958 -0.0555 N.2 1 noname -0.3027 11 C7 6.7905 -9.1299 -2.2135 C.2 1 noname -0.0306 12 C8 6.9445 -11.3139 -0.9325 C.2 1 noname 0.0438 13 C9 0.5175 -7.2319 -0.8075 C.2 1 noname -0.0022 14 C10 2.8285 -6.6119 -0.4995 C.2 1 noname -0.0379 15 C11 6.0095 -7.9998 -2.5565 C.2 1 noname -0.0218 16 C12 8.0745 -9.2398 -2.7974 C.2 1 noname -0.0308 17 N5 0.3124 -6.0618 -1.4635 N.2 1 noname -0.2568 18 C13 2.5894 -5.4108 -1.1854 C.2 1 noname -0.0285 19 C14 6.4894 -7.0098 -3.4394 C.2 1 noname -0.0341 20 C15 8.5665 -8.2658 -3.6804 C.2 1 noname -0.0400 21 C16 1.2974 -5.1538 -1.6684 C.2 1 noname -0.0269 22 C17 7.7834 -7.1438 -4.0074 C.2 1 noname -0.0307 23 C18 5.6994 -5.8878 -3.7654 C.2 1 noname -0.0467 24 C19 8.2664 -6.1547 -4.8883 C.2 1 noname -0.0462 25 C20 6.1903 -4.9067 -4.6433 C.2 1 noname -0.0569 26 C21 7.4713 -5.0397 -5.2033 C.2 1 noname -0.0569 27 H1 1.2045 -9.0138 0.9084 H 1 noname 0.1357 28 H2 2.1905 -10.9678 1.6494 H 1 noname 0.0670 29 H3 4.0885 -12.4948 1.4994 H 1 noname 0.0815 30 H4 7.8545 -11.6318 -1.2655 H 1 noname 0.0864 31 H5 -0.2615 -7.8798 -0.6795 H 1 noname 0.0856 32 H6 3.7624 -6.7968 -0.1325 H 1 noname 0.0640 33 H7 5.0754 -7.8848 -2.1654 H 1 noname 0.0635 34 H8 8.6774 -10.0358 -2.5834 H 1 noname 0.0629 35 H9 3.3404 -4.7348 -1.3264 H 1 noname 0.0639 36 H10 9.4994 -8.3797 -4.0804 H 1 noname 0.0629 37 H11 1.0983 -4.2857 -2.1684 H 1 noname 0.0839 38 H12 4.7653 -5.7777 -3.3663 H 1 noname 0.0629 39 H13 9.1963 -6.2387 -5.3033 H 1 noname 0.0629 40 H14 5.6153 -4.0957 -4.8743 H 1 noname 0.0622 41 H15 7.8263 -4.3257 -5.8403 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 27 1 9 5 9 2 10 5 28 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 2 16 8 14 1 17 9 29 1 18 10 12 2 19 11 15 2 20 11 16 1 21 12 30 1 22 13 17 1 23 13 31 1 24 14 18 2 25 14 32 1 26 15 19 1 27 15 33 1 28 16 20 2 29 16 34 1 30 17 21 2 31 18 21 1 32 18 35 1 33 19 22 1 34 19 23 2 35 20 22 1 36 20 36 1 37 21 37 1 38 22 24 2 39 23 25 1 40 23 38 1 41 24 26 1 42 24 39 1 43 25 26 2 44 25 40 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1