@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444133 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 11.1152 -3.8717 0.7031 O.3 1 noname -0.3311 2 C1 10.0281 -3.0807 0.9222 C.2 1 noname 0.1194 3 C2 12.1721 -3.0407 0.6362 C.2 1 noname 0.0388 4 N1 10.3901 -1.7797 0.9922 N.2 1 noname -0.2045 5 C3 8.7091 -3.5747 1.0562 C.2 1 noname 0.0080 6 C4 11.7170 -1.7427 0.8182 C.2 1 noname 0.0437 7 C5 13.5320 -3.3127 0.4272 C.2 1 noname 0.0050 8 C6 7.5891 -2.7406 1.2712 C.2 1 noname 0.0683 9 C7 8.4721 -4.9656 0.9772 C.2 1 noname 0.0165 10 C8 12.6009 -0.6537 0.8023 C.2 1 noname 0.0063 11 C9 14.4329 -2.2296 0.4063 C.2 1 noname -0.0293 12 N2 6.3561 -3.2836 1.3923 N.2 1 noname -0.2529 13 N3 7.6641 -1.4046 1.3643 N.3 1 noname -0.1095 14 C10 7.1781 -5.5205 1.1073 C.2 1 noname -0.0273 15 C11 13.9759 -0.9016 0.5903 C.2 1 noname -0.0076 16 C12 6.1191 -4.6145 1.3203 C.2 1 noname 0.0295 17 C13 6.9531 -6.9214 1.0333 C.2 1 noname 0.0130 18 N4 14.8588 0.1343 0.5824 N.3 1 noname -0.0192 19 C14 7.8860 -7.9384 0.8433 C.2 1 noname 0.0297 20 C15 5.7491 -7.6104 1.1363 C.2 1 noname -0.0662 21 C16 15.3998 0.5743 -0.5894 C.2 1 noname -0.0313 22 C17 15.2328 0.7293 1.8274 C.3 1 noname -0.0034 23 N5 7.2630 -9.1263 0.8414 N.2 1 noname -0.2932 24 N6 5.9940 -8.9263 1.0154 N.3 1 noname -0.0213 25 C18 14.5907 1.1664 -1.5834 C.2 1 noname -0.0596 26 C19 16.7867 0.4554 -0.8154 C.2 1 noname -0.0596 27 C20 5.0170 -9.9603 1.0734 C.3 1 noname -0.0220 28 C21 15.1597 1.6284 -2.7823 C.2 1 noname -0.0633 29 C22 17.3556 0.9164 -2.0143 C.2 1 noname -0.0633 30 C23 5.0040 -10.7582 -0.2424 C.3 1 noname -0.0199 31 C24 5.3139 -10.9112 2.2455 C.3 1 noname -0.0199 32 C25 16.5426 1.5034 -2.9983 C.2 1 noname -0.0848 33 C26 4.0059 -11.9221 -0.1414 C.3 1 noname -0.0030 34 C27 4.3049 -12.0701 2.2525 C.3 1 noname -0.0030 35 N7 4.3619 -12.8040 0.9795 N.3 1 noname -0.3165 36 H1 13.8589 -4.2706 0.2953 H 1 noname 0.0651 37 H2 9.2660 -5.5885 0.8233 H 1 noname 0.0638 38 H3 12.2549 0.2973 0.9393 H 1 noname 0.0663 39 H4 15.4278 -2.4076 0.2573 H 1 noname 0.0640 40 H5 6.8571 -0.8876 1.5113 H 1 noname 0.1258 41 H6 8.5200 -0.9556 1.2853 H 1 noname 0.1258 42 H7 5.1590 -4.9435 1.4233 H 1 noname 0.0846 43 H8 8.8920 -7.8123 0.7274 H 1 noname 0.0863 44 H9 4.8280 -7.1943 1.2814 H 1 noname 0.0816 45 H10 15.9467 1.5434 1.6894 H 1 noname 0.0402 46 H11 14.3487 1.1344 2.3254 H 1 noname 0.0402 47 H12 15.6887 -0.0225 2.4724 H 1 noname 0.0402 48 H13 13.5867 1.2644 -1.4323 H 1 noname 0.0639 49 H14 17.3826 0.0305 -0.1044 H 1 noname 0.0639 50 H15 4.0230 -9.5312 1.2235 H 1 noname 0.0527 51 H16 14.5687 2.0544 -3.4962 H 1 noname 0.0623 52 H17 18.3606 0.8275 -2.1693 H 1 noname 0.0623 53 H18 4.7149 -10.1022 -1.0633 H 1 noname 0.0299 54 H19 5.9999 -11.1592 -0.4383 H 1 noname 0.0299 55 H20 5.2419 -10.3631 3.1855 H 1 noname 0.0299 56 H21 6.3219 -11.3161 2.1445 H 1 noname 0.0299 57 H22 16.9555 1.8394 -3.8682 H 1 noname 0.0622 58 H23 2.9969 -11.5301 -0.0013 H 1 noname 0.0428 59 H24 4.0359 -12.4971 -1.0673 H 1 noname 0.0428 60 H25 3.2979 -11.6801 2.4136 H 1 noname 0.0428 61 H26 4.5528 -12.7521 3.0665 H 1 noname 0.0428 62 H27 3.6478 -13.5350 1.0236 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 36 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 37 1 17 10 15 2 18 10 38 1 19 11 15 1 20 11 39 1 21 12 16 2 22 13 40 1 23 13 41 1 24 14 17 1 25 14 16 1 26 15 18 1 27 16 42 1 28 17 19 1 29 17 20 2 30 18 21 1 31 18 22 1 32 19 23 2 33 19 43 1 34 20 24 1 35 20 44 1 36 21 25 2 37 21 26 1 38 22 45 1 39 22 46 1 40 22 47 1 41 23 24 1 42 24 27 1 43 25 28 1 44 25 48 1 45 26 29 2 46 26 49 1 47 27 30 1 48 27 31 1 49 27 50 1 50 28 32 2 51 28 51 1 52 29 32 1 53 29 52 1 54 30 33 1 55 30 53 1 56 30 54 1 57 31 34 1 58 31 55 1 59 31 56 1 60 32 57 1 61 33 35 1 62 33 58 1 63 33 59 1 64 34 35 1 65 34 60 1 66 34 61 1 67 35 62 1 @SUBSTRUCTURE 1 noname 1