@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442325 41 45 1 SMALL USER_CHARGES @ATOM 1 N1 5.6737 -4.5372 -2.4413 N.2 1 noname -0.2395 2 C1 4.9467 -4.2461 -1.3362 C.2 1 noname 0.0211 3 C2 5.8147 -5.7821 -2.9652 C.2 1 noname 0.0156 4 C3 4.2646 -5.2821 -0.6412 C.2 1 noname 0.0047 5 C4 4.8517 -2.9291 -0.8572 C.2 1 noname -0.0044 6 C5 6.6087 -5.9531 -4.1402 C.2 1 noname -0.0301 7 C6 5.1516 -6.8381 -2.3002 C.2 1 noname -0.0142 8 C7 4.3716 -6.6000 -1.1502 C.2 1 noname -0.0145 9 C8 3.5196 -4.9580 0.5228 C.2 1 noname -0.0272 10 C9 4.1116 -2.6280 0.2817 C.2 1 noname -0.0819 11 C10 5.3906 -1.7350 -1.3172 C.2 1 noname -0.0271 12 C11 7.4226 -4.8901 -4.6032 C.2 1 noname -0.0348 13 C12 6.6176 -7.1560 -4.8902 C.2 1 noname -0.0348 14 C13 3.6786 -7.7550 -0.5241 C.3 1 noname -0.0120 15 C14 3.4365 -3.6310 0.9909 C.2 1 noname -0.0396 16 N2 4.1906 -1.3090 0.5128 N.3 1 noname -0.0761 17 C15 4.9566 -0.7450 -0.4391 C.2 1 noname -0.1091 18 C16 8.2136 -5.0210 -5.7571 C.2 1 noname -0.0534 19 C17 7.4066 -7.2910 -6.0461 C.2 1 noname -0.0534 20 N3 2.2625 -7.7149 -0.7111 N.3 1 noname -0.0430 21 C18 8.2055 -6.2230 -6.4801 C.2 1 noname -0.0525 22 C19 1.3254 -7.7189 0.2539 C.2 1 noname -0.0479 23 C20 1.6115 -7.7099 -1.8850 C.2 1 noname -0.0705 24 N4 0.0904 -7.6999 -0.2759 N.2 1 noname -0.2420 25 C21 0.2534 -7.6918 -1.6070 C.2 1 noname 0.0083 26 H1 5.2266 -7.7940 -2.6482 H 1 noname 0.0649 27 H2 3.0345 -5.6850 1.0459 H 1 noname 0.0630 28 H3 5.9846 -1.6070 -2.1371 H 1 noname 0.0643 29 H4 7.4516 -4.0030 -4.0971 H 1 noname 0.0629 30 H5 6.0426 -7.9510 -4.6131 H 1 noname 0.0629 31 H6 3.9235 -7.7800 0.5399 H 1 noname 0.0523 32 H7 4.0375 -8.6930 -0.9551 H 1 noname 0.0523 33 H8 2.8984 -3.4059 1.8289 H 1 noname 0.0642 34 H9 3.7645 -0.8380 1.2458 H 1 noname 0.1522 35 H10 5.1825 0.2480 -0.5071 H 1 noname 0.0789 36 H11 8.7935 -4.2420 -6.0701 H 1 noname 0.0622 37 H12 7.3955 -8.1650 -6.5711 H 1 noname 0.0622 38 H13 8.7775 -6.3199 -7.3191 H 1 noname 0.0622 39 H14 1.5224 -7.7339 1.2560 H 1 noname 0.1015 40 H15 2.0354 -7.7149 -2.8130 H 1 noname 0.0808 41 H16 -0.4965 -7.6808 -2.2989 H 1 noname 0.0853 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 2 9 5 10 1 10 5 11 1 11 6 12 2 12 6 13 1 13 7 8 2 14 7 26 1 15 8 14 1 16 9 15 1 17 9 27 1 18 10 16 1 19 10 15 2 20 11 17 2 21 11 28 1 22 12 18 1 23 12 29 1 24 13 19 2 25 13 30 1 26 14 20 1 27 14 31 1 28 14 32 1 29 15 33 1 30 16 17 1 31 16 34 1 32 17 35 1 33 18 21 2 34 18 36 1 35 19 21 1 36 19 37 1 37 20 22 1 38 20 23 1 39 21 38 1 40 22 24 2 41 22 39 1 42 23 25 2 43 23 40 1 44 24 25 1 45 25 41 1 @SUBSTRUCTURE 1 noname 1