@MOLECULE DB03984 61 63 1 SMALL USER_CHARGES @ATOM 1 S1 -2.4792 -0.8883 0.3372 S.3 1 noname -0.1550 2 C1 -1.1776 -1.6312 1.3972 C.3 1 noname 0.0185 3 C2 -3.3735 -2.2574 -0.4778 C.3 1 noname 0.0163 4 C3 -0.2623 -0.5614 1.7603 C.2 1 noname -0.0506 5 C4 -4.3772 -1.7964 -1.5278 C.3 1 noname 0.0788 6 C5 0.9313 -0.4004 0.9812 C.2 1 noname -0.0544 7 C6 -0.6045 0.3215 2.8394 C.2 1 noname -0.0544 8 N1 -5.1383 -3.0152 -1.8014 N.3 1 noname -0.0669 9 C7 -3.6706 -1.2586 -2.7902 C.2 1 noname 0.1356 10 C8 1.8025 0.6908 1.2782 C.2 1 noname -0.0598 11 C9 0.2661 1.4128 3.1354 C.2 1 noname -0.0598 12 C10 -6.5457 -2.6003 -1.9099 C.2 1 noname 0.0492 13 O1 -3.8537 -0.1066 -3.1477 O.2 1 noname -0.2992 14 C11 1.4517 1.5792 2.3473 C.2 1 noname -0.0614 15 O2 -6.9264 -1.4116 -1.9774 O.2 1 noname -0.2899 16 C12 -7.4841 -3.8082 -1.9296 C.3 1 noname 0.0930 17 N2 -8.8035 -3.2357 -1.5626 N.3 1 noname -0.0632 18 C13 -7.5429 -4.3540 -3.3851 C.3 1 noname -0.0034 19 C14 -9.2359 -3.6282 -0.2145 C.2 1 noname -0.0321 20 C15 -8.5256 -5.3833 -3.7776 C.2 1 noname -0.0541 21 O3 -8.6589 -4.5498 0.4021 O.2 1 noname -0.2912 22 N3 -10.3656 -2.9073 0.3893 N.3 1 noname -0.0593 23 C16 -8.6290 -5.6594 -5.1917 C.2 1 noname -0.0567 24 C17 -9.3575 -6.0919 -2.8387 C.2 1 noname -0.0567 25 C18 -11.0512 -3.9063 1.2269 C.3 1 noname 0.0307 26 C19 -11.0747 -1.8792 -0.4530 C.3 1 noname 0.0307 27 C20 -9.5867 -6.6165 -5.6563 C.2 1 noname -0.0604 28 C21 -10.3207 -7.0364 -3.2813 C.2 1 noname -0.0604 29 C22 -12.6059 -3.8377 1.1185 C.3 1 noname 0.0600 30 C23 -12.6209 -1.9476 -0.3319 C.3 1 noname 0.0600 31 C24 -10.4175 -7.2696 -4.6998 C.2 1 noname -0.0616 32 O4 -13.0282 -3.3182 -0.1651 O.3 1 noname -0.3786 33 H1 -1.5904 -1.9461 2.3556 H 1 noname 0.0430 34 H2 -0.5520 -2.3142 0.8225 H 1 noname 0.0430 35 H3 -2.6695 -2.8418 -1.0703 H 1 noname 0.0401 36 H4 -4.0129 -2.7523 0.2532 H 1 noname 0.0401 37 H5 -5.0394 -0.9998 -1.1887 H 1 noname 0.0557 38 H6 1.1722 -1.0957 0.1771 H 1 noname 0.0625 39 H7 -1.5107 0.1657 3.4246 H 1 noname 0.0625 40 H8 -4.7684 -3.9502 -1.8960 H 1 noname 0.1318 41 H9 -2.9827 -1.7334 -3.4898 H 1 noname 0.1059 42 H10 2.7151 0.8423 0.7017 H 1 noname 0.0622 43 H11 0.0307 2.1035 3.9451 H 1 noname 0.0622 44 H12 2.1139 2.4158 2.5701 H 1 noname 0.0622 45 H13 -7.2006 -4.6039 -1.2407 H 1 noname 0.0570 46 H14 -9.3507 -2.6405 -2.1679 H 1 noname 0.1332 47 H15 -7.8220 -3.5004 -4.0029 H 1 noname 0.0337 48 H16 -6.5874 -4.8536 -3.5454 H 1 noname 0.0337 49 H17 -7.9857 -5.1465 -5.9068 H 1 noname 0.0625 50 H18 -9.2558 -5.9092 -1.7690 H 1 noname 0.0625 51 H19 -10.7448 -4.8701 0.8201 H 1 noname 0.0460 52 H20 -10.7903 -3.6392 2.2510 H 1 noname 0.0460 53 H21 -10.7742 -0.9140 -0.0452 H 1 noname 0.0460 54 H22 -10.8330 -2.1340 -1.4848 H 1 noname 0.0460 55 H23 -9.6815 -6.8436 -6.7182 H 1 noname 0.0622 56 H24 -10.9562 -7.5580 -2.5656 H 1 noname 0.0622 57 H25 -12.9847 -4.8594 1.1466 H 1 noname 0.0580 58 H26 -12.9562 -3.1064 1.8468 H 1 noname 0.0580 59 H27 -12.9104 -1.4440 0.5904 H 1 noname 0.0580 60 H28 -13.0488 -1.6309 -1.2831 H 1 noname 0.0580 61 H29 -11.1589 -7.9781 -5.0691 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 2 14 11 14 1 15 12 15 2 16 12 16 1 17 16 17 1 18 16 18 1 19 17 19 1 20 18 20 1 21 19 21 2 22 19 22 1 23 20 23 2 24 20 24 1 25 22 25 1 26 22 26 1 27 23 27 1 28 24 28 2 29 25 29 1 30 26 30 1 31 27 31 2 32 28 31 1 33 29 32 1 34 30 32 1 35 2 33 1 36 2 34 1 37 3 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 8 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 14 44 1 47 16 45 1 48 17 46 1 49 18 47 1 50 18 48 1 51 23 49 1 52 24 50 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 28 56 1 59 29 57 1 60 29 58 1 61 30 59 1 62 30 60 1 63 31 61 1 @SUBSTRUCTURE 1 noname 1