@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446317 57 61 1 SMALL USER_CHARGES @ATOM 1 O1 24.0483 -21.5265 3.1954 O.3 1 noname -0.2611 2 C1 24.2122 -22.8695 3.0204 C.2 1 noname 0.0399 3 C2 25.1123 -20.6155 2.8834 C.3 1 noname 0.0768 4 C3 23.2871 -23.5916 2.2395 C.2 1 noname 0.0294 5 C4 25.2882 -23.5515 3.6245 C.2 1 noname -0.0180 6 C5 25.3213 -20.5284 1.3604 C.3 1 noname 0.0221 7 C6 24.7522 -19.2213 3.4185 C.3 1 noname -0.0237 8 N1 22.2350 -22.9675 1.6495 N.2 1 noname -0.2197 9 C7 23.4511 -24.9866 2.0495 C.2 1 noname 0.0234 10 C8 25.4502 -24.9346 3.4396 C.2 1 noname -0.0463 11 N2 24.0921 -20.0533 0.7054 N.3 1 noname -0.3141 12 C9 23.5271 -18.6633 2.6795 C.3 1 noname -0.0381 13 C10 21.3049 -23.5835 0.8735 C.2 1 noname 0.0110 14 C11 22.5150 -25.6666 1.2505 C.2 1 noname -0.0327 15 C12 24.5361 -25.6526 2.6525 C.2 1 noname -0.0454 16 C13 23.7621 -18.6942 1.1605 C.3 1 noname -0.0046 17 C14 20.2408 -22.8274 0.3085 C.2 1 noname -0.0584 18 C15 21.4479 -24.9725 0.6615 C.2 1 noname -0.0120 19 N3 19.9557 -21.5133 0.4585 N.3 1 noname -0.1051 20 C16 19.2497 -23.3204 -0.5454 C.2 1 noname 0.0334 21 C17 18.8546 -21.2452 -0.2813 C.2 1 noname 0.0129 22 C18 20.5747 -20.5452 1.1916 C.2 1 noname -0.0634 23 N4 18.4066 -22.3413 -0.9044 N.2 1 noname -0.2185 24 C19 18.3045 -19.9571 -0.3433 C.2 1 noname 0.0276 25 C20 20.0687 -19.2341 1.1697 C.2 1 noname -0.0170 26 C21 18.9295 -18.9340 0.3917 C.2 1 noname 0.0526 27 O2 18.3835 -17.6859 0.3047 O.3 1 noname -0.2656 28 C22 18.9675 -16.5508 0.9508 C.3 1 noname 0.0768 29 C23 18.1354 -15.3068 0.6288 C.3 1 noname 0.0703 30 O3 18.7204 -14.1777 1.2709 O.3 1 noname -0.3821 31 C24 18.0693 -12.9256 1.0819 C.3 1 noname 0.0357 32 H1 26.0433 -20.9284 3.3585 H 1 noname 0.0622 33 H2 25.9542 -23.0414 4.2036 H 1 noname 0.0650 34 H3 25.5692 -21.5164 0.9714 H 1 noname 0.0455 35 H4 26.1452 -19.8493 1.1384 H 1 noname 0.0455 36 H5 24.5332 -19.2863 4.4846 H 1 noname 0.0294 37 H6 25.5982 -18.5483 3.2705 H 1 noname 0.0294 38 H7 26.2342 -25.4185 3.8796 H 1 noname 0.0623 39 H8 23.3381 -20.6703 1.0215 H 1 noname 0.1223 40 H9 23.3481 -17.6361 2.9986 H 1 noname 0.0280 41 H10 22.6560 -19.2672 2.9276 H 1 noname 0.0280 42 H11 22.6049 -26.6715 1.0935 H 1 noname 0.0630 43 H12 24.6650 -26.6575 2.5226 H 1 noname 0.0629 44 H13 22.8560 -18.3612 0.6545 H 1 noname 0.0427 45 H14 24.5751 -18.0131 0.9035 H 1 noname 0.0427 46 H15 20.7828 -25.4905 0.0866 H 1 noname 0.0646 47 H16 19.1686 -24.2844 -0.8684 H 1 noname 0.0861 48 H17 21.3937 -20.7492 1.7597 H 1 noname 0.0797 49 H18 17.4765 -19.7681 -0.9083 H 1 noname 0.0687 50 H19 20.5316 -18.5070 1.7157 H 1 noname 0.0663 51 H20 18.9784 -16.6968 2.0319 H 1 noname 0.0596 52 H21 19.9865 -16.3968 0.5918 H 1 noname 0.0596 53 H22 18.1203 -15.1517 -0.4511 H 1 noname 0.0590 54 H23 17.1153 -15.4507 0.9889 H 1 noname 0.0590 55 H24 18.6213 -12.1515 1.6160 H 1 noname 0.0529 56 H25 18.0422 -12.6785 0.0199 H 1 noname 0.0529 57 H26 17.0522 -12.9735 1.4720 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 7 1 7 3 32 1 8 4 8 2 9 4 9 1 10 5 10 1 11 5 33 1 12 6 11 1 13 6 34 1 14 6 35 1 15 7 12 1 16 7 36 1 17 7 37 1 18 8 13 1 19 9 14 2 20 9 15 1 21 10 15 2 22 10 38 1 23 11 16 1 24 11 39 1 25 12 16 1 26 12 40 1 27 12 41 1 28 13 17 1 29 13 18 2 30 14 18 1 31 14 42 1 32 15 43 1 33 16 44 1 34 16 45 1 35 17 19 1 36 17 20 2 37 18 46 1 38 19 21 1 39 19 22 1 40 20 23 1 41 20 47 1 42 21 24 1 43 21 23 2 44 22 25 2 45 22 48 1 46 24 26 2 47 24 49 1 48 25 26 1 49 25 50 1 50 26 27 1 51 27 28 1 52 28 29 1 53 28 51 1 54 28 52 1 55 29 30 1 56 29 53 1 57 29 54 1 58 30 31 1 59 31 55 1 60 31 56 1 61 31 57 1 @SUBSTRUCTURE 1 noname 1