@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4034 78 83 1 SMALL USER_CHARGES @ATOM 1 S1 2.2016 -0.1760 1.5848 S.3 1 noname -0.0500 2 S2 2.5616 -1.8090 0.3678 S.3 1 noname -0.0500 3 C1 0.5535 0.1980 1.1978 C.2 1 noname -0.0137 4 C2 2.9896 -1.0329 -1.1211 C.2 1 noname -0.0137 5 N1 -0.4975 -0.5139 1.6539 N.3 1 noname -0.0007 6 C3 0.1114 1.2401 0.3718 C.2 1 noname 0.0366 7 N2 4.1766 -0.4278 -1.3241 N.3 1 noname -0.0007 8 C4 2.1725 -0.8969 -2.2502 C.2 1 noname 0.0366 9 C5 -1.6216 0.0370 1.1659 C.2 1 noname -0.0503 10 C6 -0.4376 -1.6569 2.5000 C.3 1 noname -0.0536 11 C7 -1.2816 1.1242 0.3619 C.2 1 noname -0.0038 12 C8 0.9034 2.1862 -0.3190 C.2 1 noname 0.1021 13 C9 4.1745 0.0961 -2.5641 C.2 1 noname -0.0503 14 C10 5.2196 -0.3668 -0.3570 C.3 1 noname -0.0536 15 C11 2.9465 -0.1798 -3.1662 C.2 1 noname -0.0038 16 C12 0.8424 -1.3478 -2.4091 C.2 1 noname 0.1021 17 C13 -2.9638 -0.3338 1.3590 C.2 1 noname 0.0027 18 C14 -2.2837 1.8703 -0.2860 C.2 1 noname -0.0189 19 O1 0.3373 3.0643 -1.0110 O.2 1 noname -0.2736 20 N3 2.2604 2.1522 -0.2310 N.3 1 noname -0.1376 21 C15 5.1585 0.8402 -3.2401 C.2 1 noname 0.0027 22 C16 2.6704 0.2742 -4.4692 C.2 1 noname -0.0189 23 O2 0.2553 -1.1448 -3.4971 O.2 1 noname -0.2736 24 N4 0.1973 -1.9908 -1.3970 N.3 1 noname -0.1376 25 C17 -3.9819 0.4042 0.7130 C.2 1 noname 0.0178 26 C18 -3.6308 1.5033 -0.0999 C.2 1 noname -0.0088 27 C19 3.1564 2.9703 -0.8480 C.2 1 noname -0.0222 28 C20 4.8895 1.3203 -4.5381 C.2 1 noname 0.0178 29 C21 3.6504 1.0203 -5.1511 C.2 1 noname -0.0088 30 C22 -1.0847 -2.4428 -1.4040 C.2 1 noname -0.0222 31 O3 -5.3190 0.1532 0.8560 O.3 1 noname -0.1487 32 C23 4.3734 3.2044 -0.1789 C.2 1 noname -0.0361 33 C24 2.9663 3.5284 -2.1320 C.2 1 noname -0.0361 34 O4 5.8705 2.0424 -5.1561 O.3 1 noname -0.1487 35 C25 -1.3548 -3.6488 -0.7289 C.2 1 noname -0.0361 36 C26 -2.1548 -1.7367 -1.9979 C.2 1 noname -0.0361 37 C27 -5.8640 -1.0257 1.1691 C.2 1 noname 0.1563 38 C28 5.3744 3.9965 -0.7658 C.2 1 noname -0.0544 39 C29 3.9643 4.3255 -2.7190 C.2 1 noname -0.0544 40 C30 5.6434 3.0855 -5.9611 C.2 1 noname 0.1563 41 C31 -2.6639 -4.1578 -0.6698 C.2 1 noname -0.0544 42 C32 -3.4640 -2.2457 -1.9419 C.2 1 noname -0.0544 43 O5 -5.2611 -2.0867 1.1011 O.2 1 noname -0.2510 44 C33 -7.2542 -1.0457 1.5172 C.3 1 noname 0.0224 45 C34 5.1683 4.5606 -2.0358 C.2 1 noname -0.0620 46 O6 4.5653 3.6596 -6.0221 O.2 1 noname -0.2510 47 C35 6.7424 3.5966 -6.7231 C.3 1 noname 0.0224 48 C36 -3.7170 -3.4587 -1.2818 C.2 1 noname -0.0620 49 H1 -0.8946 -2.5089 1.9940 H 1 noname 0.0436 50 H2 -0.9837 -1.4578 3.4231 H 1 noname 0.0436 51 H3 0.5923 -1.9129 2.7520 H 1 noname 0.0436 52 H4 5.5286 -1.3788 -0.0889 H 1 noname 0.0436 53 H5 4.8605 0.1422 0.5390 H 1 noname 0.0436 54 H6 6.0876 0.1722 -0.7349 H 1 noname 0.0436 55 H7 -3.1908 -1.1238 1.9630 H 1 noname 0.0670 56 H8 -2.0498 2.6654 -0.8810 H 1 noname 0.0630 57 H9 2.6394 1.4883 0.3600 H 1 noname 0.1374 58 H10 6.0505 1.0513 -2.7930 H 1 noname 0.0670 59 H11 1.7773 0.0752 -4.9201 H 1 noname 0.0630 60 H12 0.7083 -2.1738 -0.5979 H 1 noname 0.1374 61 H13 -4.3639 2.0424 -0.5609 H 1 noname 0.0650 62 H14 3.4563 1.3504 -6.0961 H 1 noname 0.0650 63 H15 4.5374 2.7934 0.7411 H 1 noname 0.0639 64 H16 2.1092 3.3465 -2.6530 H 1 noname 0.0639 65 H17 -0.5968 -4.1618 -0.2768 H 1 noname 0.0639 66 H18 -1.9879 -0.8437 -2.4619 H 1 noname 0.0639 67 H19 6.2514 4.1606 -0.2698 H 1 noname 0.0623 68 H20 3.8203 4.7216 -3.6480 H 1 noname 0.0623 69 H21 -2.8499 -5.0328 -0.1788 H 1 noname 0.0623 70 H22 -4.2310 -1.7296 -2.3729 H 1 noname 0.0623 71 H23 -7.5882 -2.0697 1.6902 H 1 noname 0.0336 72 H24 -7.4062 -0.4606 2.4243 H 1 noname 0.0336 73 H25 -7.8362 -0.6106 0.7052 H 1 noname 0.0336 74 H26 5.8953 5.1347 -2.4638 H 1 noname 0.0622 75 H27 6.4334 4.4737 -7.2931 H 1 noname 0.0336 76 H28 7.5514 3.8746 -6.0490 H 1 noname 0.0336 77 H29 7.0914 2.8266 -7.4101 H 1 noname 0.0336 78 H30 -4.6681 -3.8257 -1.2357 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 49 1 19 10 50 1 20 10 51 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 52 1 27 14 53 1 28 14 54 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 55 1 34 18 26 2 35 18 56 1 36 20 27 1 37 20 57 1 38 21 28 2 39 21 58 1 40 22 29 2 41 22 59 1 42 24 30 1 43 24 60 1 44 25 31 1 45 25 26 1 46 26 61 1 47 27 32 2 48 27 33 1 49 28 34 1 50 28 29 1 51 29 62 1 52 30 35 2 53 30 36 1 54 31 37 1 55 32 38 1 56 32 63 1 57 33 39 2 58 33 64 1 59 34 40 1 60 35 41 1 61 35 65 1 62 36 42 2 63 36 66 1 64 37 43 2 65 37 44 1 66 38 45 2 67 38 67 1 68 39 45 1 69 39 68 1 70 40 46 2 71 40 47 1 72 41 48 2 73 41 69 1 74 42 48 1 75 42 70 1 76 44 71 1 77 44 72 1 78 44 73 1 79 45 74 1 80 47 75 1 81 47 76 1 82 47 77 1 83 48 78 1 @SUBSTRUCTURE 1 noname 1