@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445233 37 40 1 SMALL USER_CHARGES @ATOM 1 O1 25.4240 -10.1507 -3.7543 O.3 1 noname -0.2856 2 C1 25.4579 -10.1906 -2.4043 C.2 1 noname 0.0024 3 C2 25.6459 -11.4125 -1.7343 C.2 1 noname -0.0184 4 C3 25.3099 -9.0046 -1.6693 C.2 1 noname -0.0313 5 C4 25.6909 -11.4765 -0.3204 C.2 1 noname -0.0308 6 C5 25.3498 -9.0416 -0.2674 C.2 1 noname -0.0480 7 C6 25.8808 -12.7184 0.3596 C.2 1 noname -0.0363 8 C7 25.5388 -10.2645 0.3975 C.2 1 noname -0.0589 9 C8 25.3678 -13.9353 -0.1613 C.2 1 noname 0.0070 10 C9 26.5938 -12.7873 1.5845 C.2 1 noname -0.0162 11 N1 25.5547 -15.1172 0.4816 N.2 1 noname -0.2512 12 C10 26.7547 -14.0213 2.2395 C.2 1 noname -0.0019 13 C11 26.2327 -15.1672 1.6496 C.2 1 noname 0.0624 14 C12 27.3936 -14.4052 3.4235 C.2 1 noname -0.0147 15 N2 26.5306 -16.2221 2.4136 N.3 1 noname -0.0431 16 C13 28.0676 -13.6112 4.3905 C.2 1 noname -0.0300 17 C14 27.2316 -15.7951 3.4775 C.2 1 noname -0.1054 18 C15 29.1545 -14.1431 5.1216 C.2 1 noname -0.0154 19 C16 27.6636 -12.2842 4.6706 C.2 1 noname -0.0558 20 C17 29.8274 -13.3731 6.0856 C.2 1 noname 0.0031 21 C18 28.3345 -11.5112 5.6326 C.2 1 noname -0.0473 22 O2 30.8673 -13.9081 6.7635 O.3 1 noname -0.2856 23 C19 29.4184 -12.0541 6.3396 C.2 1 noname -0.0284 24 H1 25.5399 -11.0196 -4.1923 H 1 noname 0.2181 25 H2 25.7618 -12.2595 -2.2933 H 1 noname 0.0656 26 H3 25.1728 -8.1166 -2.1533 H 1 noname 0.0650 27 H4 25.2398 -8.1806 0.2686 H 1 noname 0.0623 28 H5 25.5518 -10.2625 1.4185 H 1 noname 0.0629 29 H6 24.8387 -13.9412 -1.0332 H 1 noname 0.0846 30 H7 27.0097 -11.9463 1.9846 H 1 noname 0.0637 31 H8 26.2846 -17.1420 2.2277 H 1 noname 0.1537 32 H9 27.5785 -16.4020 4.2206 H 1 noname 0.0796 33 H10 29.4754 -15.0980 4.9516 H 1 noname 0.0656 34 H11 26.8615 -11.8732 4.1926 H 1 noname 0.0629 35 H12 28.0294 -10.5562 5.8226 H 1 noname 0.0623 36 H13 31.2823 -13.3071 7.4166 H 1 noname 0.2181 37 H14 29.9043 -11.4911 7.0386 H 1 noname 0.0650 @BOND 1 1 2 1 2 1 24 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 25 1 7 4 6 2 8 4 26 1 9 5 7 1 10 5 8 2 11 6 8 1 12 6 27 1 13 7 9 2 14 7 10 1 15 8 28 1 16 9 11 1 17 9 29 1 18 10 12 2 19 10 30 1 20 11 13 2 21 12 14 1 22 12 13 1 23 13 15 1 24 14 16 1 25 14 17 2 26 15 17 1 27 15 31 1 28 16 18 2 29 16 19 1 30 17 32 1 31 18 20 1 32 18 33 1 33 19 21 2 34 19 34 1 35 20 22 1 36 20 23 2 37 21 23 1 38 21 35 1 39 22 36 1 40 23 37 1 @SUBSTRUCTURE 1 noname 1