@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4030 70 75 1 SMALL USER_CHARGES @ATOM 1 S1 2.1035 -0.1751 1.5773 S.3 1 noname -0.0498 2 S2 2.3634 0.2968 3.5743 S.3 1 noname -0.0498 3 C1 0.4994 0.4108 1.2843 C.2 1 noname -0.0111 4 C2 3.2353 1.7919 3.4823 C.2 1 noname -0.0111 5 N1 -0.6115 -0.2480 1.6734 N.3 1 noname 0.0007 6 C3 0.1543 1.6179 0.6624 C.2 1 noname 0.0588 7 N2 4.5512 1.8549 3.2024 N.3 1 noname 0.0007 8 C4 2.7103 3.0789 3.6524 C.2 1 noname 0.0588 9 C5 -1.6795 0.4829 1.3125 C.2 1 noname -0.0365 10 C6 -0.6546 -1.4940 2.3594 C.3 1 noname -0.0531 11 C7 -1.2426 1.6469 0.6824 C.2 1 noname 0.0225 12 C8 1.0313 2.6109 0.1684 C.2 1 noname 0.1054 13 C9 4.9191 3.1490 3.1995 C.2 1 noname -0.0365 14 C10 5.3701 0.7180 2.9495 C.3 1 noname -0.0531 15 C11 3.8012 3.9349 3.4784 C.2 1 noname 0.0225 16 C12 1.3632 3.4319 3.8994 C.2 1 noname 0.1054 17 C13 -3.0466 0.2300 1.5026 C.2 1 noname -0.0147 18 C14 -2.1726 2.6020 0.2295 C.2 1 noname 0.0488 19 O1 0.5512 3.6399 -0.3584 O.2 1 noname -0.2733 20 N3 2.3792 2.4599 0.2735 N.3 1 noname -0.1374 21 C15 6.1701 3.7370 2.9536 C.2 1 noname -0.0147 22 C16 3.9071 5.3389 3.5135 C.2 1 noname 0.0488 23 O2 1.0642 4.6409 4.0245 O.2 1 noname -0.2733 24 N4 0.4002 2.4740 3.9865 N.3 1 noname -0.1374 25 C17 -3.9776 1.1840 1.0516 C.2 1 noname 0.0310 26 C18 -3.5597 2.3811 0.4156 C.2 1 noname 0.0416 27 C19 3.3441 3.3479 -0.0843 C.2 1 noname -0.0222 28 C20 6.2770 5.1390 2.9866 C.2 1 noname 0.0310 29 C21 5.1550 5.9599 3.2626 C.2 1 noname 0.0416 30 C22 -0.9377 2.6571 4.1476 C.2 1 noname -0.0222 31 N5 -4.4777 3.3071 -0.0003 N.2 1 noname -0.0146 32 C23 3.2011 4.7500 0.0227 C.2 1 noname -0.0361 33 C24 4.5800 2.8220 -0.5103 C.2 1 noname -0.0361 34 N6 5.2739 7.3220 3.2787 N.2 1 noname -0.0146 35 C25 -1.6478 1.6572 4.8407 C.2 1 noname -0.0361 36 C26 -1.6538 3.7441 3.5977 C.2 1 noname -0.0361 37 O3 -5.6597 3.1442 0.1537 O.2 1 noname -0.1447 38 O4 -4.1478 4.3352 -0.5372 O.3 1 noname -0.1447 39 C27 4.2650 5.6050 -0.3102 C.2 1 noname -0.0544 40 C28 5.6449 3.6750 -0.8432 C.2 1 noname -0.0544 41 O5 4.3359 8.0410 3.5047 O.2 1 noname -0.1447 42 O6 6.3249 7.8730 3.0627 O.3 1 noname -0.1447 43 C29 -3.0408 1.7482 5.0037 C.2 1 noname -0.0544 44 C30 -3.0468 3.8382 3.7608 C.2 1 noname -0.0544 45 C31 5.4879 5.0671 -0.7451 C.2 1 noname -0.0620 46 C32 -3.7398 2.8413 4.4658 C.2 1 noname -0.0620 47 H1 -1.2077 -2.2209 1.7635 H 1 noname 0.0436 48 H2 -1.1556 -1.3639 3.3205 H 1 noname 0.0436 49 H3 0.3482 -1.8829 2.5405 H 1 noname 0.0436 50 H4 4.9860 0.1761 2.0846 H 1 noname 0.0436 51 H5 5.3571 0.0581 3.8175 H 1 noname 0.0436 52 H6 6.4030 1.0031 2.7476 H 1 noname 0.0436 53 H7 -3.3606 -0.6218 1.9676 H 1 noname 0.0643 54 H8 -1.8517 3.4600 -0.2213 H 1 noname 0.0654 55 H9 2.6951 1.6190 0.6306 H 1 noname 0.1374 56 H10 6.9880 3.1641 2.7477 H 1 noname 0.0643 57 H11 3.0861 5.9120 3.7095 H 1 noname 0.0654 58 H12 0.6971 1.5551 3.9436 H 1 noname 0.1374 59 H13 -4.9727 1.0071 1.1947 H 1 noname 0.0647 60 H14 7.1850 5.5681 2.8017 H 1 noname 0.0647 61 H15 2.3270 5.1540 0.3617 H 1 noname 0.0639 62 H16 4.7089 1.8111 -0.5742 H 1 noname 0.0639 63 H17 -1.1509 0.8533 5.2267 H 1 noname 0.0639 64 H18 -1.1688 4.4622 3.0597 H 1 noname 0.0639 65 H19 4.1529 6.6150 -0.2261 H 1 noname 0.0623 66 H20 6.5348 3.2831 -1.1521 H 1 noname 0.0623 67 H21 -3.5449 1.0193 5.5078 H 1 noname 0.0623 68 H22 -3.5548 4.6262 3.3579 H 1 noname 0.0623 69 H23 6.2618 5.6871 -0.9831 H 1 noname 0.0622 70 H24 -4.7519 2.9073 4.5808 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 47 1 19 10 48 1 20 10 49 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 50 1 27 14 51 1 28 14 52 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 53 1 34 18 26 2 35 18 54 1 36 20 27 1 37 20 55 1 38 21 28 2 39 21 56 1 40 22 29 2 41 22 57 1 42 24 30 1 43 24 58 1 44 25 26 1 45 25 59 1 46 26 31 1 47 27 32 2 48 27 33 1 49 28 29 1 50 28 60 1 51 29 34 1 52 30 35 2 53 30 36 1 54 31 37 2 55 31 38 1 56 32 39 1 57 32 61 1 58 33 40 2 59 33 62 1 60 34 41 2 61 34 42 1 62 35 43 1 63 35 63 1 64 36 44 2 65 36 64 1 66 39 45 2 67 39 65 1 68 40 45 1 69 40 66 1 70 43 46 2 71 43 67 1 72 44 46 1 73 44 68 1 74 45 69 1 75 46 70 1 @SUBSTRUCTURE 1 noname 1