@MOLECULE FDBD01276 62 63 0 0 0 SMALL GASTEIGER @ATOM 1 S 4.7809 1.7403 -1.2584 S.3 1 UNK -0.1305 2 O 3.2117 0.7840 0.7567 O.3 1 UNK -0.3556 3 O1 2.2330 -1.9377 0.9435 O.3 1 UNK -0.3865 4 O2 3.8462 -2.8852 -1.1080 O.3 1 UNK -0.3865 5 O3 6.0133 -1.0303 -0.8251 O.3 1 UNK -0.3857 6 O4 -0.5153 2.3133 1.8289 O.3 1 UNK -0.3901 7 O5 -1.5821 -0.5276 1.9424 O.2 1 UNK -0.2696 8 N -3.2437 -1.9849 0.4649 N.4 1 UNK 0.2420 9 N1 -0.3025 0.0235 0.0777 N.am 1 UNK -0.3028 10 C -4.7727 -0.3016 0.0333 C.3 1 UNK 0.0048 11 C1 -2.4606 -0.9572 -0.2310 C.3 1 UNK 0.0569 12 C2 -3.4508 0.1563 -0.5801 C.3 1 UNK 0.0066 13 C3 -4.6324 -1.8173 0.0309 C.3 1 UNK -0.0283 14 C4 2.1114 0.2727 -0.0117 C.3 1 UNK 0.1091 15 C5 0.8394 0.5697 0.7763 C.3 1 UNK 0.0776 16 C6 2.2848 -1.2239 -0.2942 C.3 1 UNK 0.1115 17 C7 -5.9946 0.1914 -0.7228 C.3 1 UNK -0.0454 18 C8 3.6287 -1.4822 -0.9793 C.3 1 UNK 0.1125 19 C9 -1.4171 -0.4790 0.7263 C.2 1 UNK 0.2617 20 C10 4.7650 -0.8712 -0.1594 C.3 1 UNK 0.1188 21 C11 0.6613 2.0726 1.0611 C.3 1 UNK 0.0732 22 C12 4.5024 0.6085 0.1572 C.3 1 UNK 0.1327 23 C13 -2.7523 -3.3357 0.2292 C.3 1 UNK -0.0423 24 C14 -6.0290 1.7169 -0.7995 C.3 1 UNK -0.0555 25 C15 0.5692 2.9066 -0.2118 C.3 1 UNK -0.0371 26 C16 -7.2665 2.2110 -1.5313 C.3 1 UNK -0.0653 27 C17 4.9723 3.2672 -0.3155 C.3 1 UNK -0.0156 28 H 1.3807 -1.7729 1.3764 H 1 UNK 0.2100 29 H1 3.1273 -3.2775 -1.6278 H 1 UNK 0.2100 30 H2 6.1605 -1.9699 -1.0160 H 1 UNK 0.2100 31 H3 -0.4802 1.7922 2.6463 H 1 UNK 0.2098 32 H4 -3.1601 -1.8630 1.4741 H 1 UNK 0.2039 33 H5 -0.2864 0.0083 -0.9066 H 1 UNK 0.1493 34 H6 -4.9389 0.1013 1.0105 H 1 UNK 0.0354 35 H7 -1.9770 -1.3053 -1.1197 H 1 UNK 0.0950 36 H8 -3.1387 1.0871 -0.1546 H 1 UNK 0.0329 37 H9 -3.5261 0.3179 -1.6351 H 1 UNK 0.0329 38 H10 -5.3140 -2.2736 0.7180 H 1 UNK 0.0817 39 H11 -4.8520 -2.2734 -0.9118 H 1 UNK 0.0817 40 H12 2.0611 0.7436 -0.9712 H 1 UNK 0.0643 41 H13 0.9234 0.0964 1.7322 H 1 UNK 0.0550 42 H14 1.5007 -1.5556 -0.9423 H 1 UNK 0.0647 43 H15 -6.8754 -0.1513 -0.2211 H 1 UNK 0.0270 44 H16 -5.9496 -0.1935 -1.7201 H 1 UNK 0.0270 45 H17 3.6094 -1.0310 -1.9493 H 1 UNK 0.0647 46 H18 4.8087 -1.3982 0.7708 H 1 UNK 0.0655 47 H19 1.5337 2.3671 1.6062 H 1 UNK 0.0610 48 H20 5.2422 0.8954 0.8750 H 1 UNK 0.0740 49 H21 -2.8026 -3.5561 -0.8166 H 1 UNK 0.0778 50 H22 -3.3557 -4.0342 0.7703 H 1 UNK 0.0778 51 H23 -1.7376 -3.4090 0.5608 H 1 UNK 0.0778 52 H24 -5.1583 2.0585 -1.3193 H 1 UNK 0.0263 53 H25 -6.0532 2.1024 0.1983 H 1 UNK 0.0263 54 H26 -0.3009 2.6192 -0.7643 H 1 UNK 0.0255 55 H27 1.4415 2.7428 -0.8095 H 1 UNK 0.0255 56 H28 0.5024 3.9432 0.0450 H 1 UNK 0.0255 57 H29 -7.2618 1.8360 -2.5334 H 1 UNK 0.0230 58 H30 -7.2659 3.2808 -1.5509 H 1 UNK 0.0230 59 H31 -8.1428 1.8640 -1.0247 H 1 UNK 0.0230 60 H32 5.1502 4.0811 -0.9869 H 1 UNK 0.0341 61 H33 5.8003 3.1707 0.3553 H 1 UNK 0.0341 62 H34 4.0799 3.4550 0.2442 H 1 UNK 0.0341 @BOND 1 1 22 1 2 1 27 1 3 2 14 1 4 2 22 1 5 3 16 1 6 4 18 1 7 5 20 1 8 6 21 1 9 7 19 2 10 8 11 1 11 8 13 1 12 8 23 1 13 9 15 1 14 9 19 am 15 10 12 1 16 10 13 1 17 10 17 1 18 11 12 1 19 11 19 1 20 14 15 1 21 14 16 1 22 15 21 1 23 16 18 1 24 17 24 1 25 18 20 1 26 20 22 1 27 21 25 1 28 24 26 1 29 3 28 1 30 4 29 1 31 5 30 1 32 6 31 1 33 8 32 1 34 9 33 1 35 10 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 20 46 1 48 21 47 1 49 22 48 1 50 23 49 1 51 23 50 1 52 23 51 1 53 24 52 1 54 24 53 1 55 25 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 26 59 1 61 27 60 1 62 27 61 1 63 27 62 1