@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445147 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 4.3364 -10.9991 4.9570 O.2 1 noname -0.2661 2 C1 4.0214 -9.7860 4.9840 C.2 1 noname 0.1136 3 N1 3.4913 -9.1380 3.9100 N.3 1 noname -0.1319 4 C2 4.2293 -9.0380 6.1621 C.2 1 noname 0.0392 5 C3 3.1723 -9.5790 2.6560 C.2 1 noname -0.0323 6 N2 3.8902 -7.7189 6.1822 N.2 1 noname -0.2276 7 C4 4.7803 -9.6059 7.3302 C.2 1 noname -0.0182 8 C5 2.6542 -8.6239 1.7330 C.2 1 noname -0.0096 9 C6 3.2472 -10.9400 2.2751 C.2 1 noname -0.0391 10 C7 4.0512 -6.9178 7.2633 C.2 1 noname 0.0334 11 C8 4.9612 -8.8029 8.4683 C.2 1 noname -0.0326 12 N3 2.6321 -7.2608 1.9801 N.3 1 noname -0.1276 13 C9 2.1561 -9.0908 0.4930 C.2 1 noname -0.0610 14 C10 2.7742 -11.3699 1.0281 C.2 1 noname -0.0847 15 N4 3.6871 -5.6317 7.1903 N.3 1 noname -0.1182 16 C11 4.5962 -7.4478 8.4434 C.2 1 noname -0.0216 17 C12 3.6622 -6.5707 2.7091 C.3 1 noname 0.0031 18 C13 1.5931 -6.4037 1.4811 C.3 1 noname 0.0031 19 C14 2.2151 -10.4459 0.1401 C.2 1 noname -0.0642 20 C15 4.2992 -5.4756 1.8352 C.3 1 noname -0.0400 21 C16 2.1730 -5.3566 0.5191 C.3 1 noname -0.0400 22 C17 3.2351 -4.5325 1.2582 C.3 1 noname -0.0508 23 H1 3.3073 -8.2009 4.0701 H 1 noname 0.1375 24 H2 5.0483 -10.5910 7.3583 H 1 noname 0.0647 25 H3 3.6182 -11.6449 2.9081 H 1 noname 0.0639 26 H4 5.3592 -9.2059 9.3164 H 1 noname 0.0624 27 H5 1.7841 -8.4327 -0.1919 H 1 noname 0.0639 28 H6 2.8271 -12.3569 0.7731 H 1 noname 0.0623 29 H7 3.7971 -5.0486 7.9574 H 1 noname 0.1257 30 H8 3.3101 -5.2837 6.3663 H 1 noname 0.1257 31 H9 4.7261 -6.8627 9.2685 H 1 noname 0.0655 32 H10 3.2331 -6.1166 3.6042 H 1 noname 0.0434 33 H11 4.4822 -7.2236 3.0022 H 1 noname 0.0434 34 H12 0.7930 -6.9456 0.9762 H 1 noname 0.0434 35 H13 1.1410 -5.8816 2.3262 H 1 noname 0.0434 36 H14 1.8640 -10.7548 -0.7668 H 1 noname 0.0623 37 H15 4.8382 -5.9476 1.0122 H 1 noname 0.0280 38 H16 5.0041 -4.9005 2.4352 H 1 noname 0.0280 39 H17 2.6260 -5.8576 -0.3378 H 1 noname 0.0280 40 H18 1.3770 -4.6975 0.1721 H 1 noname 0.0280 41 H19 3.7021 -3.8325 0.5662 H 1 noname 0.0267 42 H20 2.7640 -3.9734 2.0693 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 24 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 25 1 17 10 15 1 18 10 16 2 19 11 16 1 20 11 26 1 21 12 17 1 22 12 18 1 23 13 19 2 24 13 27 1 25 14 19 1 26 14 28 1 27 15 29 1 28 15 30 1 29 16 31 1 30 17 20 1 31 17 32 1 32 17 33 1 33 18 21 1 34 18 34 1 35 18 35 1 36 19 36 1 37 20 22 1 38 20 37 1 39 20 38 1 40 21 22 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 @SUBSTRUCTURE 1 noname 1