@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445149 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 25.9693 -5.5830 4.8728 O.2 1 noname -0.2651 2 C1 25.7103 -4.3580 4.8889 C.2 1 noname 0.1135 3 N1 25.2263 -3.7050 3.7900 N.3 1 noname -0.1314 4 C2 25.9372 -3.6100 6.0689 C.2 1 noname 0.0271 5 C3 24.9263 -4.1549 2.5311 C.2 1 noname -0.0323 6 N2 25.6612 -2.2761 6.0390 N.2 1 noname -0.2171 7 C4 26.4371 -4.1580 7.2779 C.2 1 noname 0.0395 8 C5 24.4713 -3.2110 1.5602 C.2 1 noname -0.0096 9 C6 24.9753 -5.5288 2.1832 C.2 1 noname -0.0391 10 C7 25.8311 -1.4380 7.0909 C.2 1 noname -0.0257 11 N3 26.7481 -5.4598 7.4199 N.3 1 noname -0.1363 12 C8 26.6221 -3.3120 8.3858 C.2 1 noname -0.0373 13 N4 24.4602 -1.8370 1.7573 N.3 1 noname -0.1276 14 C9 24.0342 -3.7019 0.3054 C.2 1 noname -0.0610 15 C10 24.5542 -5.9807 0.9263 C.2 1 noname -0.0847 16 C11 26.3201 -1.9450 8.3009 C.2 1 noname -0.0136 17 C12 23.5192 -0.9580 1.1123 C.3 1 noname 0.0031 18 C13 25.4331 -1.1320 2.5433 C.3 1 noname 0.0031 19 C14 24.0732 -5.0648 -0.0125 C.2 1 noname -0.0641 20 C15 22.7622 -0.1250 2.1623 C.3 1 noname -0.0400 21 C16 24.7371 -0.3660 3.6782 C.3 1 noname -0.0400 22 C17 23.7401 0.6298 3.0733 C.3 1 noname -0.0508 23 H1 25.0722 -2.7600 3.9320 H 1 noname 0.1375 24 H2 25.2952 -6.2297 2.8452 H 1 noname 0.0639 25 H3 25.6031 -0.4481 7.0000 H 1 noname 0.0839 26 H4 27.0890 -5.7908 8.2649 H 1 noname 0.1243 27 H5 26.6330 -6.0698 6.6730 H 1 noname 0.1243 28 H6 26.9790 -3.6919 9.2638 H 1 noname 0.0640 29 H7 23.7242 -3.0579 -0.4205 H 1 noname 0.0639 30 H8 24.5912 -6.9746 0.7003 H 1 noname 0.0623 31 H9 26.4540 -1.3320 9.1049 H 1 noname 0.0639 32 H10 24.0532 -0.2860 0.4384 H 1 noname 0.0434 33 H11 22.7582 -1.4879 0.5404 H 1 noname 0.0434 34 H12 26.2171 -1.7709 2.9463 H 1 noname 0.0434 35 H13 25.9321 -0.4050 1.8993 H 1 noname 0.0434 36 H14 23.7652 -5.3867 -0.9314 H 1 noname 0.0623 37 H15 22.1482 -0.7910 2.7703 H 1 noname 0.0280 38 H16 22.1132 0.5909 1.6574 H 1 noname 0.0280 39 H17 25.4790 0.1709 4.2692 H 1 noname 0.0280 40 H18 24.1991 -1.0649 4.3192 H 1 noname 0.0280 41 H19 23.1881 1.1278 3.8703 H 1 noname 0.0267 42 H20 24.2790 1.3768 2.4894 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 12 2 13 8 13 1 14 8 14 1 15 9 15 2 16 9 24 1 17 10 16 2 18 10 25 1 19 11 26 1 20 11 27 1 21 12 16 1 22 12 28 1 23 13 17 1 24 13 18 1 25 14 19 2 26 14 29 1 27 15 19 1 28 15 30 1 29 16 31 1 30 17 20 1 31 17 32 1 32 17 33 1 33 18 21 1 34 18 34 1 35 18 35 1 36 19 36 1 37 20 22 1 38 20 37 1 39 20 38 1 40 21 22 1 41 21 39 1 42 21 40 1 43 22 41 1 44 22 42 1 @SUBSTRUCTURE 1 noname 1