@MOLECULE DB04092 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1649 -4.5669 3.1014 O.2 1 noname -0.2883 2 C1 -2.7728 -5.7135 3.4081 C.2 1 noname 0.0543 3 N1 -2.5055 -6.0327 4.8170 N.3 1 noname -0.0560 4 C2 -2.5765 -6.7756 2.2946 C.3 1 noname 0.0909 5 C3 -3.1920 -5.0858 5.6843 C.3 1 noname 0.0907 6 C4 -2.9027 -7.3313 5.4051 C.3 1 noname 0.0067 7 N2 -3.5301 -7.8935 2.4142 N.3 1 noname -0.0519 8 C5 -2.8135 -6.1354 0.9120 C.3 1 noname -0.0273 9 C6 -2.3821 -4.8399 6.8739 C.2 1 noname 0.0493 10 C7 -4.5199 -5.7359 6.0951 C.3 1 noname -0.0274 11 C8 -4.2612 -7.2409 6.0874 C.3 1 noname -0.0379 12 C9 -2.7977 -9.1276 2.0270 C.2 1 noname 0.0606 13 C10 -4.7054 -7.5196 1.5875 C.3 1 noname 0.0068 14 C11 -4.2614 -6.4767 0.5617 C.3 1 noname -0.0379 15 O2 -1.9851 -3.6829 7.1315 O.2 1 noname -0.2900 16 N3 -2.0642 -5.8544 7.6896 N.3 1 noname -0.0665 17 O3 -1.5483 -9.1250 1.9893 O.2 1 noname -0.2839 18 C12 -3.5733 -10.4086 1.6724 C.3 1 noname 0.1427 19 C13 -1.2820 -5.6169 8.8384 C.3 1 noname 0.0847 20 O4 -4.2839 -10.2160 0.4484 O.3 1 noname -0.3821 21 C14 -2.5751 -11.5633 1.5434 C.3 1 noname 0.0431 22 C15 0.0722 -5.0386 8.4228 C.2 1 noname 0.0412 23 C16 -1.0759 -6.8722 9.5549 C.3 1 noname -0.0408 24 N4 -1.6055 -11.3322 0.4555 N.3 1 noname -0.3247 25 C17 -3.3650 -12.8740 1.3343 C.3 1 noname -0.0096 26 O5 0.4227 -3.9111 8.8330 O.2 1 noname -0.2924 27 N5 0.8823 -5.7409 7.6190 N.3 1 noname -0.0852 28 C18 -2.4846 -14.0332 1.2377 C.2 1 noname -0.0542 29 C19 -1.9478 -14.3947 -0.0459 C.2 1 noname -0.0568 30 C20 -2.1468 -14.7493 2.4362 C.2 1 noname -0.0568 31 C21 -1.0167 -15.4713 -0.1286 C.2 1 noname -0.0604 32 C22 -1.2206 -15.8321 2.3521 C.2 1 noname -0.0604 33 C23 -0.6669 -16.1677 1.0741 C.2 1 noname -0.0616 34 H1 -1.5770 -7.1967 2.4023 H 1 noname 0.0568 35 H2 -3.3108 -4.1334 5.1677 H 1 noname 0.0568 36 H3 -3.0156 -8.0164 4.5648 H 1 noname 0.0436 37 H4 -2.1704 -7.5412 6.1848 H 1 noname 0.0436 38 H5 -2.7492 -5.0536 1.0289 H 1 noname 0.0288 39 H6 -2.1719 -6.6450 0.1932 H 1 noname 0.0288 40 H7 -4.7265 -5.4439 7.1248 H 1 noname 0.0288 41 H8 -5.2480 -5.5242 5.3120 H 1 noname 0.0288 42 H9 -5.0004 -7.7125 5.4399 H 1 noname 0.0280 43 H10 -4.1481 -7.5747 7.1189 H 1 noname 0.0280 44 H11 -4.9961 -8.4156 1.0391 H 1 noname 0.0436 45 H12 -5.4156 -7.0371 2.2590 H 1 noname 0.0436 46 H13 -4.8589 -5.5798 0.7252 H 1 noname 0.0280 47 H14 -4.2578 -6.9584 -0.4161 H 1 noname 0.0280 48 H15 -2.4050 -6.7732 7.4451 H 1 noname 0.1318 49 H16 -4.3496 -10.6413 2.4013 H 1 noname 0.0715 50 H17 -1.8589 -4.9387 9.4672 H 1 noname 0.0563 51 H18 -4.5044 -11.0697 0.0686 H 1 noname 0.2112 52 H19 -1.9502 -11.6206 2.4346 H 1 noname 0.0498 53 H20 -1.1063 -6.6869 10.6286 H 1 noname 0.0251 54 H21 -1.8620 -7.5776 9.2855 H 1 noname 0.0251 55 H22 -0.1055 -7.2892 9.2855 H 1 noname 0.0251 56 H23 -1.9266 -11.2531 -0.4988 H 1 noname 0.1188 57 H24 -0.6207 -11.2531 0.6652 H 1 noname 0.1188 58 H25 -3.9588 -13.0407 2.2331 H 1 noname 0.0333 59 H26 -3.8544 -12.8054 0.3628 H 1 noname 0.0333 60 H27 0.6147 -6.6665 7.3161 H 1 noname 0.1271 61 H28 1.7606 -5.3446 7.3161 H 1 noname 0.1271 62 H29 -2.2438 -13.8579 -0.9472 H 1 noname 0.0625 63 H30 -2.5866 -14.4753 3.3951 H 1 noname 0.0625 64 H31 -0.5832 -15.7550 -1.0876 H 1 noname 0.0622 65 H32 -0.9419 -16.3912 3.2453 H 1 noname 0.0622 66 H33 0.0501 -16.9865 1.0145 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 9 15 2 15 9 16 1 16 10 11 1 17 12 17 2 18 12 18 1 19 13 14 1 20 19 16 1 21 18 20 1 22 18 21 1 23 19 22 1 24 19 23 1 25 21 24 1 26 21 25 1 27 22 26 2 28 22 27 1 29 25 28 1 30 28 29 2 31 28 30 1 32 29 31 1 33 30 32 2 34 31 33 2 35 32 33 1 36 4 34 1 37 5 35 1 38 6 36 1 39 6 37 1 40 8 38 1 41 8 39 1 42 10 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 13 44 1 47 13 45 1 48 14 46 1 49 14 47 1 50 16 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 23 53 1 56 23 54 1 57 23 55 1 58 24 56 1 59 24 57 1 60 25 58 1 61 25 59 1 62 27 60 1 63 27 61 1 64 29 62 1 65 30 63 1 66 31 64 1 67 32 65 1 68 33 66 1 @SUBSTRUCTURE 1 noname 1