@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444126 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 32.6063 -16.4369 3.2904 O.3 1 noname -0.3542 2 C1 31.5973 -15.6259 2.8704 C.2 1 noname 0.1187 3 C2 33.3843 -15.6809 4.0884 C.2 1 noname 0.0477 4 N1 31.7352 -14.3838 3.3875 N.2 1 noname -0.1894 5 C3 30.5533 -16.0488 2.0145 C.2 1 noname 0.0080 6 C4 32.8382 -14.4059 4.1444 C.2 1 noname 0.0274 7 C5 34.5502 -16.0068 4.7954 C.2 1 noname 0.0064 8 C6 29.5022 -15.2017 1.5985 C.2 1 noname 0.0683 9 C7 30.5342 -17.3807 1.5435 C.2 1 noname 0.0165 10 C8 33.4362 -13.3938 4.9095 C.2 1 noname -0.0023 11 C9 35.1682 -15.0048 5.5774 C.2 1 noname -0.0084 12 N2 28.5312 -15.6797 0.7866 N.2 1 noname -0.2529 13 N3 29.3922 -13.9157 1.9666 N.3 1 noname -0.1095 14 C10 29.5142 -17.8667 0.6946 C.2 1 noname -0.0273 15 C11 34.6091 -13.7047 5.6285 C.2 1 noname -0.0366 16 N4 36.2912 -15.2927 6.2865 N.3 1 noname -0.1323 17 C12 28.5022 -16.9536 0.3316 C.2 1 noname 0.0295 18 C13 29.5061 -19.2086 0.2266 C.2 1 noname 0.0130 19 C14 36.3181 -15.1767 7.7105 C.3 1 noname 0.0031 20 C15 37.4811 -15.7547 5.6455 C.3 1 noname 0.0031 21 C16 30.4461 -20.2106 0.4536 C.2 1 noname 0.0297 22 C17 28.5551 -19.8376 -0.5702 C.2 1 noname -0.0662 23 C18 36.6611 -16.5416 8.3285 C.3 1 noname -0.0400 24 C19 37.8581 -17.1386 6.1975 C.3 1 noname -0.0400 25 N5 30.0630 -21.3366 -0.1692 N.2 1 noname -0.2932 26 N6 28.9400 -21.1095 -0.7742 N.3 1 noname -0.0213 27 C20 37.9690 -17.0826 7.7296 C.3 1 noname -0.0508 28 C21 28.2260 -22.0755 -1.5391 C.3 1 noname -0.0220 29 C22 29.0789 -22.5604 -2.7240 C.3 1 noname -0.0199 30 C23 27.8449 -23.2794 -0.6601 C.3 1 noname -0.0199 31 C24 28.3259 -23.6514 -3.4990 C.3 1 noname -0.0030 32 C25 27.1369 -24.3444 -1.5100 C.3 1 noname -0.0030 33 N7 28.0089 -24.7803 -2.6120 N.3 1 noname -0.3165 34 H1 34.9372 -16.9498 4.7495 H 1 noname 0.0667 35 H2 31.2832 -18.0117 1.8306 H 1 noname 0.0638 36 H3 33.0312 -12.4588 4.9475 H 1 noname 0.0646 37 H4 28.6441 -13.3876 1.6486 H 1 noname 0.1258 38 H5 30.0561 -13.5157 2.5486 H 1 noname 0.1258 39 H6 35.0561 -12.9827 6.1936 H 1 noname 0.0640 40 H7 27.7341 -17.2356 -0.2772 H 1 noname 0.0846 41 H8 35.3571 -14.8457 8.1115 H 1 noname 0.0434 42 H9 37.0821 -14.4526 7.9955 H 1 noname 0.0434 43 H10 37.3621 -15.8246 4.5626 H 1 noname 0.0434 44 H11 38.2921 -15.0546 5.8565 H 1 noname 0.0434 45 H12 31.2990 -20.1156 1.0047 H 1 noname 0.0863 46 H13 27.7041 -19.4146 -0.9412 H 1 noname 0.0816 47 H14 36.7720 -16.4356 9.4076 H 1 noname 0.0280 48 H15 35.8520 -17.2435 8.1206 H 1 noname 0.0280 49 H16 37.0901 -17.8606 5.9166 H 1 noname 0.0280 50 H17 38.8130 -17.4506 5.7746 H 1 noname 0.0280 51 H18 38.7940 -16.4255 8.0087 H 1 noname 0.0267 52 H19 38.1620 -18.0825 8.1176 H 1 noname 0.0267 53 H20 27.3079 -21.6364 -1.9351 H 1 noname 0.0527 54 H21 30.0219 -22.9684 -2.3560 H 1 noname 0.0299 55 H22 29.2889 -21.7214 -3.3890 H 1 noname 0.0299 56 H23 28.7439 -23.7124 -0.2190 H 1 noname 0.0299 57 H24 27.1789 -22.9504 0.1388 H 1 noname 0.0299 58 H25 27.4068 -23.2373 -3.9169 H 1 noname 0.0428 59 H26 28.9549 -24.0073 -4.3150 H 1 noname 0.0428 60 H27 26.9039 -25.2043 -0.8810 H 1 noname 0.0428 61 H28 26.2069 -23.9383 -1.9100 H 1 noname 0.0428 62 H29 27.4768 -25.4563 -3.1649 H 1 noname 0.1222 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 34 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 35 1 17 10 15 2 18 10 36 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 37 1 23 13 38 1 24 14 18 1 25 14 17 1 26 15 39 1 27 16 19 1 28 16 20 1 29 17 40 1 30 18 21 1 31 18 22 2 32 19 23 1 33 19 41 1 34 19 42 1 35 20 24 1 36 20 43 1 37 20 44 1 38 21 25 2 39 21 45 1 40 22 26 1 41 22 46 1 42 23 27 1 43 23 47 1 44 23 48 1 45 24 27 1 46 24 49 1 47 24 50 1 48 25 26 1 49 26 28 1 50 27 51 1 51 27 52 1 52 28 29 1 53 28 30 1 54 28 53 1 55 29 31 1 56 29 54 1 57 29 55 1 58 30 32 1 59 30 56 1 60 30 57 1 61 31 33 1 62 31 58 1 63 31 59 1 64 32 33 1 65 32 60 1 66 32 61 1 67 33 62 1 @SUBSTRUCTURE 1 noname 1