@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441153 40 42 1 SMALL USER_CHARGES @ATOM 1 S1 21.7544 -4.0042 -0.0888 S.3 1 noname -0.2183 2 C1 21.5633 -5.6512 0.4251 C.2 1 noname 0.0930 3 C2 23.4594 -4.2841 -0.0208 C.2 1 noname 0.0048 4 N1 22.7083 -6.3231 0.6212 N.2 1 noname -0.2209 5 N2 20.3803 -6.2681 0.6312 N.3 1 noname 0.0582 6 C3 23.7894 -5.5731 0.3752 C.2 1 noname 0.0292 7 C4 19.1552 -5.7161 0.4693 C.2 1 noname 0.0540 8 C5 25.1563 -6.0801 0.5172 C.3 1 noname 0.0385 9 N3 18.9721 -4.4300 0.0653 N.2 1 noname -0.2468 10 C6 18.0231 -6.5131 0.7263 C.2 1 noname 0.0311 11 C7 17.7500 -3.8649 -0.1015 C.2 1 noname -0.0181 12 O1 18.1591 -7.8020 1.1364 O.3 1 noname -0.2604 13 C8 16.7430 -5.9560 0.5674 C.2 1 noname -0.0130 14 C9 16.5969 -4.6239 0.1495 C.2 1 noname -0.0412 15 C10 18.1230 -8.8290 0.1404 C.3 1 noname 0.0787 16 C11 18.3290 -10.1390 0.7825 C.2 1 noname -0.0338 17 C12 17.3419 -11.1420 0.7165 C.2 1 noname -0.0192 18 C13 19.5299 -10.3990 1.4705 C.2 1 noname -0.0607 19 C14 17.5438 -12.3970 1.3306 C.2 1 noname 0.0027 20 C15 19.7399 -11.6440 2.0856 C.2 1 noname -0.0489 21 O2 16.6308 -13.4120 1.3047 O.3 1 noname -0.2771 22 C16 18.7498 -12.6380 2.0137 C.2 1 noname -0.0303 23 C17 15.3737 -13.3009 0.6307 C.3 1 noname 0.0423 24 H1 24.1514 -3.5710 -0.2497 H 1 noname 0.0759 25 H2 20.4112 -7.1931 0.9222 H 1 noname 0.1382 26 H3 25.2953 -6.9300 -0.1506 H 1 noname 0.0296 27 H4 25.3153 -6.4020 1.5464 H 1 noname 0.0296 28 H5 25.8853 -5.3070 0.2683 H 1 noname 0.0296 29 H6 17.6720 -2.8948 -0.4055 H 1 noname 0.0839 30 H7 15.9149 -6.5219 0.7554 H 1 noname 0.0651 31 H8 15.6698 -4.2139 0.0315 H 1 noname 0.0639 32 H9 17.1609 -8.8020 -0.3765 H 1 noname 0.0623 33 H10 18.9170 -8.6659 -0.5925 H 1 noname 0.0623 34 H11 16.4708 -10.9559 0.2196 H 1 noname 0.0653 35 H12 20.2529 -9.6799 1.5266 H 1 noname 0.0626 36 H13 20.6109 -11.8270 2.5857 H 1 noname 0.0623 37 H14 18.9068 -13.5410 2.4628 H 1 noname 0.0650 38 H15 14.8256 -14.2359 0.7528 H 1 noname 0.0535 39 H16 14.7846 -12.4888 1.0598 H 1 noname 0.0535 40 H17 15.5306 -13.1199 -0.4332 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 24 1 7 4 6 1 8 5 7 1 9 5 25 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 26 1 14 8 27 1 15 8 28 1 16 9 11 1 17 10 12 1 18 10 13 2 19 11 14 2 20 11 29 1 21 12 15 1 22 13 14 1 23 13 30 1 24 14 31 1 25 15 16 1 26 15 32 1 27 15 33 1 28 16 17 2 29 16 18 1 30 17 19 1 31 17 34 1 32 18 20 2 33 18 35 1 34 19 21 1 35 19 22 2 36 20 22 1 37 20 36 1 38 21 23 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1