@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446106 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 5.4451 -2.1399 -8.1304 S 1 noname -0.0900 2 O1 3.9930 -1.5658 -8.4314 O.2 1 noname -0.1941 3 O2 6.2520 -3.0808 -9.1264 O.2 1 noname -0.1941 4 N1 6.5000 -0.8378 -7.9944 N.3 1 noname 0.1173 5 C1 5.4450 -2.9748 -6.6074 C.2 1 noname 0.0181 6 C2 6.2300 0.2031 -7.1943 C.2 1 noname 0.0957 7 C3 4.2360 -3.3328 -5.9853 C.2 1 noname 0.0217 8 C4 6.6640 -3.3088 -5.9933 C.2 1 noname 0.0217 9 N2 5.1409 0.3522 -6.4223 N.2 1 noname -0.1682 10 C5 7.0389 1.3122 -7.0203 C.2 1 noname 0.0669 11 C6 4.2499 -4.0178 -4.7583 C.2 1 noname -0.0115 12 C7 6.6759 -3.9888 -4.7643 C.2 1 noname -0.0115 13 O3 5.2179 1.4892 -5.7793 O.3 1 noname -0.3529 14 C8 6.3679 2.1172 -6.1152 C.2 1 noname 0.0898 15 C9 5.4659 -4.3537 -4.1282 C.2 1 noname 0.0086 16 C10 6.8048 3.4173 -5.6051 C.3 1 noname 0.0587 17 N3 5.3588 -5.0197 -2.9432 N.3 1 noname -0.1348 18 C11 6.3398 -5.4657 -2.1131 C.2 1 noname 0.1312 19 O4 7.5618 -5.3106 -2.3341 O.2 1 noname -0.2746 20 C12 5.9508 -6.1826 -0.8911 C.3 1 noname 0.0467 21 C13 5.1587 -5.3365 0.0259 C.2 1 noname -0.0459 22 C14 3.8086 -5.6445 0.2899 C.2 1 noname -0.0403 23 C15 5.7447 -4.2175 0.6519 C.2 1 noname -0.0496 24 C16 3.0466 -4.8475 1.1680 C.2 1 noname -0.0390 25 C17 4.9956 -3.4144 1.5280 C.2 1 noname -0.0454 26 C18 3.6455 -3.7194 1.7920 C.2 1 noname -0.0403 27 C19 1.6976 -5.1584 1.4370 C.2 1 noname -0.0473 28 C20 2.8825 -2.9213 2.6701 C.2 1 noname -0.0476 29 C21 0.9485 -4.3574 2.3150 C.2 1 noname -0.0569 30 C22 1.5394 -3.2413 2.9301 C.2 1 noname -0.0570 31 H1 7.3200 -0.8468 -8.5094 H 1 noname 0.1523 32 H2 3.3469 -3.0977 -6.4273 H 1 noname 0.0639 33 H3 7.5440 -3.0558 -6.4433 H 1 noname 0.0639 34 H4 7.9379 1.4992 -7.4642 H 1 noname 0.0682 35 H5 3.3629 -4.2727 -4.3222 H 1 noname 0.0639 36 H6 7.5769 -4.2137 -4.3472 H 1 noname 0.0639 37 H7 7.7718 3.6903 -6.0301 H 1 noname 0.0301 38 H8 6.0678 4.1753 -5.8731 H 1 noname 0.0301 39 H9 6.8918 3.3683 -4.5191 H 1 noname 0.0301 40 H10 4.4538 -5.2006 -2.6441 H 1 noname 0.1371 41 H11 5.3837 -7.0666 -1.1870 H 1 noname 0.0411 42 H12 6.8467 -6.5236 -0.3690 H 1 noname 0.0411 43 H13 3.3816 -6.4554 -0.1629 H 1 noname 0.0632 44 H14 6.7226 -3.9864 0.4710 H 1 noname 0.0625 45 H15 5.4426 -2.6094 1.9720 H 1 noname 0.0629 46 H16 1.2545 -5.9674 0.9980 H 1 noname 0.0629 47 H17 3.2984 -2.1063 3.1251 H 1 noname 0.0629 48 H18 -0.0265 -4.5893 2.5081 H 1 noname 0.0622 49 H19 0.9914 -2.6623 3.5681 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 31 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 32 1 13 8 12 2 14 8 33 1 15 9 13 1 16 10 14 2 17 10 34 1 18 11 15 2 19 11 35 1 20 12 15 1 21 12 36 1 22 13 14 1 23 14 16 1 24 15 17 1 25 16 37 1 26 16 38 1 27 16 39 1 28 17 18 1 29 17 40 1 30 18 19 2 31 18 20 1 32 20 21 1 33 20 41 1 34 20 42 1 35 21 22 2 36 21 23 1 37 22 24 1 38 22 43 1 39 23 25 2 40 23 44 1 41 24 26 1 42 24 27 2 43 25 26 1 44 25 45 1 45 26 28 2 46 27 29 1 47 27 46 1 48 28 30 1 49 28 47 1 50 29 30 2 51 29 48 1 52 30 49 1 @SUBSTRUCTURE 1 noname 1