@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440146 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 14.3900 -13.0264 0.7206 S.3 1 noname -0.1823 2 C1 15.0389 -14.5284 0.1397 C.2 1 noname 0.0856 3 C2 15.8450 -12.2774 0.1627 C.2 1 noname 0.0462 4 N1 16.2579 -14.4253 -0.4212 N.2 1 noname -0.2141 5 C3 14.3409 -15.7484 0.2487 C.2 1 noname -0.0264 6 C4 16.7299 -13.1733 -0.4191 C.2 1 noname 0.0423 7 C5 14.8858 -16.9484 -0.2591 C.2 1 noname 0.0148 8 C6 13.0748 -15.7933 0.8688 C.2 1 noname -0.0251 9 C7 18.0369 -12.8023 -0.9671 C.3 1 noname 0.0444 10 C8 14.1828 -18.1613 -0.1591 C.2 1 noname 0.0364 11 C9 12.3757 -17.0073 0.9828 C.2 1 noname -0.0111 12 S2 17.8248 -11.6252 -2.3171 S.3 1 noname -0.0320 13 O1 14.7677 -19.2783 -0.6700 O.3 1 noname -0.2622 14 C10 12.9237 -18.2033 0.4739 C.2 1 noname 0.0411 15 C11 19.4438 -11.2782 -2.8290 C.2 1 noname 0.0777 16 C12 14.1697 -19.9182 -1.8000 C.3 1 noname 0.0819 17 O2 12.2987 -19.4142 0.5730 O.3 1 noname -0.2656 18 N2 19.6517 -10.4181 -3.8540 N.2 1 noname -0.2615 19 N3 20.5097 -11.8481 -2.2189 N.2 1 noname -0.2615 20 C13 15.0556 -21.0952 -2.2249 C.3 1 noname 0.1133 21 C14 11.0186 -19.5791 1.1890 C.3 1 noname 0.0424 22 C15 20.8987 -10.1151 -4.2839 C.2 1 noname 0.0379 23 C16 21.7777 -11.5801 -2.6079 C.2 1 noname 0.0379 24 F1 14.5166 -21.7211 -3.3209 F 1 noname -0.2483 25 N4 21.0456 -9.2570 -5.3009 N.3 1 noname -0.1151 26 C17 22.0166 -10.6930 -3.6669 C.2 1 noname -0.0235 27 N5 22.7956 -12.1710 -1.9699 N.3 1 noname -0.1151 28 H1 16.0319 -11.2793 0.2548 H 1 noname 0.0759 29 H2 15.8008 -16.9453 -0.7131 H 1 noname 0.0658 30 H3 12.6497 -14.9453 1.2468 H 1 noname 0.0630 31 H4 18.5408 -13.6932 -1.3450 H 1 noname 0.0451 32 H5 18.6468 -12.3532 -0.1831 H 1 noname 0.0451 33 H6 11.4657 -17.0143 1.4429 H 1 noname 0.0651 34 H7 13.1766 -20.2932 -1.5499 H 1 noname 0.0599 35 H8 14.0916 -19.2122 -2.6289 H 1 noname 0.0599 36 H9 16.0516 -20.7271 -2.4749 H 1 noname 0.0648 37 H10 15.1306 -21.8081 -1.4039 H 1 noname 0.0648 38 H11 10.7386 -20.6321 1.1411 H 1 noname 0.0535 39 H12 11.0596 -19.2731 2.2351 H 1 noname 0.0535 40 H13 10.2665 -18.9911 0.6611 H 1 noname 0.0535 41 H14 21.9316 -9.0280 -5.6219 H 1 noname 0.1257 42 H15 20.2626 -8.8660 -5.7168 H 1 noname 0.1257 43 H16 22.9646 -10.4769 -3.9759 H 1 noname 0.0689 44 H17 22.6136 -12.7820 -1.2388 H 1 noname 0.1257 45 H18 23.7106 -11.9900 -2.2348 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 28 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 29 1 13 8 11 2 14 8 30 1 15 9 12 1 16 9 31 1 17 9 32 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 33 1 22 12 15 1 23 13 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 20 1 28 16 34 1 29 16 35 1 30 17 21 1 31 18 22 1 32 19 23 2 33 20 24 1 34 20 36 1 35 20 37 1 36 21 38 1 37 21 39 1 38 21 40 1 39 22 25 1 40 22 26 2 41 23 27 1 42 23 26 1 43 25 41 1 44 25 42 1 45 26 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1