# Name: # Creating user name: nhuang # Creation time: Thu Nov 4 14:50:18 2004 # Modifying user name: nhuang # Modification time: Thu Nov 4 15:04:00 2004 @MOLECULE **** 52 54 1 0 1 SMALL GASTEIGER @ATOM 1 C1 29.5520 -1.9890 53.4960 C.1 1 AQ4774 -0.1139 2 C2 28.8410 -1.0220 53.4320 C.1 1 AQ4774 -0.0696 3 C3 27.9890 0.0940 53.3660 C.ar 1 AQ4774 0.0262 4 C4 26.6060 -0.1190 53.3230 C.ar 1 AQ4774 -0.0282 5 C5 25.7250 0.9720 53.2580 C.ar 1 AQ4774 0.0222 6 N1 24.2890 0.7120 53.2150 N.3 1 AQ4774 -0.2423 7 C6 23.4100 -0.2170 53.9080 C.2 1 AQ4774 0.1219 8 C7 22.0370 -0.3090 53.5720 C.2 1 AQ4774 0.0398 9 C8 21.5010 0.4760 52.5460 C.2 1 AQ4774 -0.0169 10 C9 20.1430 0.3760 52.2180 C.2 1 AQ4774 0.1069 11 O1 19.5890 1.2200 51.1200 O.3 1 AQ4774 -0.3398 12 C10 20.5500 1.3620 50.0410 C.3 1 AQ4774 0.0776 13 C11 20.2350 2.6450 49.2620 C.3 1 AQ4774 0.0711 14 O2 18.9900 2.4850 48.5430 O.3 1 AQ4774 -0.3807 15 C12 17.7120 2.6180 49.3990 C.3 1 AQ4774 0.0365 16 C13 19.3010 -0.5350 52.9230 C.2 1 AQ4774 0.1082 17 O3 17.8280 -0.6790 52.5970 O.3 1 AQ4774 -0.3398 18 C14 17.2270 0.6010 52.2200 C.3 1 AQ4774 0.0776 19 C15 15.7030 0.4940 52.0660 C.3 1 AQ4774 0.0711 20 O4 15.1080 0.1670 53.3350 O.3 1 AQ4774 -0.3807 21 C16 13.8430 -0.6950 53.2210 C.3 1 AQ4774 0.0365 22 C17 19.8450 -1.3180 53.9420 C.2 1 AQ4774 -0.0030 23 C18 21.1990 -1.2220 54.2640 C.2 1 AQ4774 0.0783 24 N2 21.7470 -2.0390 55.3190 N.2 1 AQ4774 -0.2352 25 C19 23.1170 -1.9340 55.6420 C.2 1 AQ4774 0.1184 26 N3 23.9430 -1.0230 54.9400 N.2 1 AQ4774 -0.2232 27 C20 26.2340 2.2920 53.2360 C.ar 1 AQ4774 -0.0435 28 C21 27.6250 2.5090 53.2790 C.ar 1 AQ4774 -0.0591 29 C22 28.5080 1.4100 53.3440 C.ar 1 AQ4774 -0.0462 30 H1 30.1767 -2.8386 53.5522 H 1 AQ4774 0.1232 31 H2 26.2142 -1.1296 53.3400 H 1 AQ4774 0.0645 32 H3 23.8523 1.6699 53.4560 H 1 AQ4774 0.1350 33 H4 22.1416 1.1672 52.0004 H 1 AQ4774 0.0652 34 H5 21.5681 1.4324 50.4515 H 1 AQ4774 0.0588 35 H6 20.4791 0.5018 49.3592 H 1 AQ4774 0.0588 36 H7 20.1359 3.4893 49.9600 H 1 AQ4774 0.0583 37 H8 21.0388 2.8483 48.5392 H 1 AQ4774 0.0583 38 H9 16.8324 2.4793 48.7532 H 1 AQ4774 0.0524 39 H10 17.7047 1.8479 50.1844 H 1 AQ4774 0.0524 40 H11 17.6679 3.6184 49.8542 H 1 AQ4774 0.0524 41 H12 17.4435 1.3464 52.9994 H 1 AQ4774 0.0588 42 H13 17.6486 0.9301 51.2588 H 1 AQ4774 0.0588 43 H14 15.2958 1.4556 51.7205 H 1 AQ4774 0.0583 44 H15 15.4570 -0.2986 51.3441 H 1 AQ4774 0.0583 45 H16 13.4553 -0.8973 54.2303 H 1 AQ4774 0.0524 46 H17 13.0752 -0.1598 52.6430 H 1 AQ4774 0.0524 47 H18 14.0829 -1.6503 52.7314 H 1 AQ4774 0.0524 48 H19 19.2073 -2.0097 54.4904 H 1 AQ4774 0.0666 49 H20 23.5390 -2.5540 56.4316 H 1 AQ4774 0.1047 50 H21 25.5544 3.1350 53.1861 H 1 AQ4774 0.0633 51 H22 28.0171 3.5195 53.2622 H 1 AQ4774 0.0618 52 H23 29.5791 1.5734 53.3769 H 1 AQ4774 0.0630 @BOND 1 1 2 3 2 2 3 1 3 3 29 ar 4 3 4 ar 5 4 5 ar 6 5 27 ar 7 5 6 1 8 6 7 1 9 7 26 1 10 7 8 2 11 8 23 1 12 8 9 1 13 9 10 2 14 10 16 1 15 10 11 1 16 11 12 1 17 12 13 1 18 13 14 1 19 14 15 1 20 16 22 2 21 16 17 1 22 17 18 1 23 18 19 1 24 19 20 1 25 20 21 1 26 22 23 1 27 23 24 2 28 24 25 1 29 25 26 2 30 27 28 ar 31 28 29 ar 32 1 30 1 33 4 31 1 34 6 32 1 35 9 33 1 36 12 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 15 38 1 41 15 39 1 42 15 40 1 43 18 41 1 44 18 42 1 45 19 43 1 46 19 44 1 47 21 45 1 48 21 46 1 49 21 47 1 50 22 48 1 51 25 49 1 52 27 50 1 53 28 51 1 54 29 52 1 @SUBSTRUCTURE 1 AQ4774 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 29 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28 29