@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439519 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 16.3097 -17.5582 -2.8233 O.2 1 noname -0.2747 2 C1 16.7206 -17.6121 -1.6422 C.2 1 noname 0.0382 3 N1 16.3066 -16.7661 -0.6652 N.3 1 noname -0.1346 4 N2 17.6296 -18.5471 -1.2912 N.3 1 noname -0.0587 5 C2 15.4166 -15.7351 -0.7302 C.2 1 noname -0.0062 6 C3 18.1795 -19.5070 -2.1842 C.3 1 noname 0.0011 7 C4 15.2076 -15.0311 0.4707 C.2 1 noname -0.0227 8 C5 14.7056 -15.3221 -1.8791 C.2 1 noname -0.0227 9 C6 17.8574 -20.9159 -1.6771 C.3 1 noname -0.0521 10 C7 14.3196 -13.9441 0.5288 C.2 1 noname -0.0148 11 C8 13.8166 -14.2351 -1.8221 C.2 1 noname -0.0148 12 C9 13.6095 -13.5261 -0.6181 C.2 1 noname -0.0189 13 C10 12.7175 -12.4261 -0.5630 C.2 1 noname 0.0375 14 N3 12.0395 -12.0191 -1.6699 N.2 1 noname -0.2403 15 N4 12.5265 -11.7291 0.5869 N.2 1 noname -0.2506 16 C11 11.1715 -10.9710 -1.7199 C.2 1 noname 0.0362 17 C12 11.6515 -10.7021 0.6150 C.2 1 noname 0.0394 18 N5 10.7135 -10.6170 -2.9658 N.3 1 noname -0.0862 19 C13 10.9115 -10.3070 -0.4979 C.2 1 noname -0.0016 20 C14 11.2824 -9.9071 1.6840 C.2 1 noname 0.0009 21 C15 10.6655 -11.5819 -4.0357 C.3 1 noname 0.0391 22 C16 10.4345 -9.2580 -3.3307 C.3 1 noname 0.0285 23 N6 10.0244 -9.3670 -0.0859 N.3 1 noname -0.0409 24 C17 10.2685 -9.0860 1.2110 C.2 1 noname -0.0873 25 C18 11.5774 -11.1219 -5.1856 C.3 1 noname 0.0627 26 C19 9.2245 -11.7749 -4.5526 C.3 1 noname -0.0377 27 C20 11.3194 -8.8330 -4.5127 C.3 1 noname 0.0599 28 C21 8.8864 -8.8420 -0.7638 C.3 1 noname -0.0641 29 O2 11.2343 -9.7919 -5.5626 O.3 1 noname -0.3783 30 C22 8.2914 -12.2668 -3.4376 C.3 1 noname -0.0638 31 H1 16.7045 -16.9161 0.2057 H 1 noname 0.1384 32 H2 17.9295 -18.5650 -0.3702 H 1 noname 0.1323 33 H3 17.7874 -19.3990 -3.1971 H 1 noname 0.0430 34 H4 19.2614 -19.3789 -2.2131 H 1 noname 0.0430 35 H5 15.7075 -15.3081 1.3167 H 1 noname 0.0639 36 H6 14.8235 -15.8021 -2.7690 H 1 noname 0.0639 37 H7 18.2954 -21.6528 -2.3510 H 1 noname 0.0243 38 H8 18.2704 -21.0538 -0.6771 H 1 noname 0.0243 39 H9 16.7764 -21.0578 -1.6461 H 1 noname 0.0243 40 H10 14.1965 -13.4581 1.4188 H 1 noname 0.0630 41 H11 13.3205 -13.9641 -2.6730 H 1 noname 0.0630 42 H12 11.6394 -9.9550 2.6390 H 1 noname 0.0659 43 H13 11.0134 -12.5668 -3.7187 H 1 noname 0.0495 44 H14 10.6514 -8.5610 -2.5227 H 1 noname 0.0459 45 H15 9.3885 -9.1560 -3.6207 H 1 noname 0.0459 46 H16 9.7394 -8.4260 1.7820 H 1 noname 0.0792 47 H17 11.4604 -11.7858 -6.0425 H 1 noname 0.0583 48 H18 12.6173 -11.1508 -4.8546 H 1 noname 0.0583 49 H19 8.8404 -10.8389 -4.9576 H 1 noname 0.0280 50 H20 9.2324 -12.5188 -5.3496 H 1 noname 0.0280 51 H21 10.9914 -7.8610 -4.8826 H 1 noname 0.0580 52 H22 12.3553 -8.7540 -4.1776 H 1 noname 0.0580 53 H23 8.0314 -8.8049 -0.0858 H 1 noname 0.0436 54 H24 9.0954 -7.8320 -1.1157 H 1 noname 0.0436 55 H25 8.6054 -9.4769 -1.6017 H 1 noname 0.0436 56 H26 7.2974 -12.4408 -3.8476 H 1 noname 0.0231 57 H27 8.6764 -13.1977 -3.0196 H 1 noname 0.0231 58 H28 8.2264 -11.5178 -2.6486 H 1 noname 0.0231 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 1 7 4 32 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 33 1 12 6 34 1 13 7 10 1 14 7 35 1 15 8 11 2 16 8 36 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 12 2 21 10 40 1 22 11 12 1 23 11 41 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 20 42 1 38 21 25 1 39 21 26 1 40 21 43 1 41 22 27 1 42 22 44 1 43 22 45 1 44 23 28 1 45 23 24 1 46 24 46 1 47 25 29 1 48 25 47 1 49 25 48 1 50 26 30 1 51 26 49 1 52 26 50 1 53 27 29 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 59 30 56 1 60 30 57 1 61 30 58 1 @SUBSTRUCTURE 1 noname 1