@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446173 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 6.2578 -6.6112 3.7867 O.2 1 noname -0.2922 2 C1 5.9338 -5.4471 3.4597 C.2 1 noname 0.0279 3 N1 5.1757 -4.7810 4.3408 N.3 1 noname -0.0838 4 C2 6.4008 -4.8820 2.2527 C.2 1 noname 0.0321 5 C3 7.3288 -5.4680 1.3957 C.2 1 noname -0.0005 6 C4 6.1207 -3.6419 1.6647 C.2 1 noname 0.0549 7 N2 7.5848 -4.5999 0.4017 N.3 1 noname -0.0152 8 N3 7.8907 -6.6800 1.5437 N.3 1 noname -0.1245 9 N4 6.8817 -3.5259 0.5617 N.2 1 noname -0.3392 10 C5 5.1977 -2.6398 2.0368 C.2 1 noname -0.0221 11 C6 8.4828 -4.7889 -0.6832 C.3 1 noname -0.0198 12 C7 3.8606 -2.9568 2.3628 C.2 1 noname -0.0142 13 C8 5.5906 -1.2857 2.0108 C.2 1 noname -0.0231 14 C9 7.7087 -4.7829 -2.0082 C.3 1 noname -0.0235 15 C10 2.9385 -1.9447 2.6968 C.2 1 noname -0.0315 16 C11 4.6826 -0.2677 2.3439 C.2 1 noname -0.0372 17 C12 7.3046 -3.4658 -2.6742 C.3 1 noname -0.0485 18 C13 8.3827 -4.3478 -3.3113 C.3 1 noname -0.0485 19 C14 3.3545 -0.5846 2.6919 C.2 1 noname -0.0280 20 C15 1.6064 -2.2637 3.0319 C.2 1 noname -0.0464 21 C16 2.4324 0.4284 3.0259 C.2 1 noname -0.0454 22 C17 0.6963 -1.2456 3.3619 C.2 1 noname -0.0569 23 C18 1.1083 0.0974 3.3600 C.2 1 noname -0.0568 24 H1 4.9247 -3.8599 4.1798 H 1 noname 0.1274 25 H2 4.8966 -5.2220 5.1578 H 1 noname 0.1274 26 H3 7.6467 -7.2340 2.3048 H 1 noname 0.1256 27 H4 8.5357 -7.0020 0.8957 H 1 noname 0.1256 28 H5 9.0138 -5.7379 -0.5972 H 1 noname 0.0493 29 H6 9.2127 -3.9798 -0.6842 H 1 noname 0.0493 30 H7 3.5545 -3.9318 2.3488 H 1 noname 0.0636 31 H8 6.5466 -1.0307 1.7558 H 1 noname 0.0629 32 H9 7.0106 -5.6208 -2.0192 H 1 noname 0.0319 33 H10 4.9955 0.7053 2.3279 H 1 noname 0.0629 34 H11 6.3245 -3.3737 -3.1412 H 1 noname 0.0270 35 H12 7.5746 -2.5167 -2.2102 H 1 noname 0.0270 36 H13 8.1726 -4.8818 -4.2372 H 1 noname 0.0270 37 H14 9.4227 -4.0207 -3.3082 H 1 noname 0.0270 38 H15 1.2914 -3.2347 3.0369 H 1 noname 0.0629 39 H16 2.7174 1.4095 3.0260 H 1 noname 0.0629 40 H17 -0.2667 -1.4816 3.6040 H 1 noname 0.0622 41 H18 0.4442 0.8345 3.6000 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 24 1 5 3 25 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 26 1 15 8 27 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 28 1 20 11 29 1 21 12 15 1 22 12 30 1 23 13 16 2 24 13 31 1 25 14 17 1 26 14 18 1 27 14 32 1 28 15 19 1 29 15 20 2 30 16 19 1 31 16 33 1 32 17 18 1 33 17 34 1 34 17 35 1 35 18 36 1 36 18 37 1 37 19 21 2 38 20 22 1 39 20 38 1 40 21 23 1 41 21 39 1 42 22 23 2 43 22 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1