@MOLECULE FDBD02972 94 97 0 0 0 SMALL GASTEIGER @ATOM 1 C 1.5985 -4.3195 -0.2547 C.3 1 UNK -0.0274 2 C1 2.5896 -4.1899 -1.4107 C.3 1 UNK 0.1040 3 C2 2.8077 -2.7132 -1.7985 C.3 1 UNK 0.0026 4 C3 1.6918 -2.1226 -2.6161 C.2 1 UNK -0.0805 5 C4 1.9072 -1.1235 -3.4861 C.2 1 UNK -0.0656 6 C5 1.0247 -0.9580 -4.6214 C.2 1 UNK -0.0621 7 C6 1.5058 -0.4078 -5.7488 C.2 1 UNK -0.0618 8 C7 1.1926 -1.0835 -6.9985 C.2 1 UNK -0.0618 9 C8 2.2257 -1.3189 -7.8205 C.2 1 UNK -0.0620 10 C9 2.3294 -2.5070 -8.6344 C.2 1 UNK -0.0633 11 C10 3.5586 -2.9120 -8.9881 C.2 1 UNK -0.0555 12 C11 3.9347 -4.2423 -9.5615 C.3 1 UNK 0.0826 13 C12 4.9485 -4.8951 -8.5904 C.3 1 UNK 0.0043 14 C13 4.3275 -5.3664 -7.2542 C.3 1 UNK 0.0748 15 C14 5.3589 -5.6665 -6.1588 C.3 1 UNK 0.0511 16 C15 6.2441 -6.8311 -6.5916 C.3 1 UNK 0.0704 17 C16 5.4439 -7.9664 -7.2609 C.3 1 UNK 0.0280 18 C17 3.9248 -7.7797 -7.1160 C.3 1 UNK 0.1723 19 C18 3.1558 -8.8441 -7.9187 C.3 1 UNK 0.0274 20 C19 1.7135 -8.5007 -8.3525 C.3 1 UNK 0.0626 21 C20 0.7029 -8.1294 -7.2495 C.3 1 UNK 0.0025 22 C21 0.7501 -6.6848 -6.8221 C.3 1 UNK 0.0915 23 C22 0.7229 -6.1978 -5.3708 C.3 1 UNK 0.1040 24 C23 0.8701 -7.1432 -4.2585 C.2 1 UNK -0.0464 25 C24 1.7010 -7.1399 -3.2069 C.2 1 UNK 0.0211 26 C25 2.6958 -6.1250 -2.7934 C.2 1 UNK 0.3320 27 O 3.8306 -6.4252 -2.4929 O.2 1 UNK -0.2456 28 O1 2.0487 -4.9652 -2.5088 O.3 1 UNK -0.4582 29 O2 -0.4575 -6.2402 -6.1834 O.3 1 UNK -0.3638 30 O3 1.1952 -9.6778 -8.9991 O.3 1 UNK -0.3915 31 O4 3.6330 -7.9314 -5.7358 O.3 1 UNK -0.3643 32 O5 3.5131 -6.5020 -7.5778 O.3 1 UNK -0.3446 33 O6 6.9835 -7.3399 -5.4851 O.3 1 UNK -0.3909 34 C26 6.0281 -4.3866 -5.6937 C.2 1 UNK 0.0497 35 O7 5.5028 -3.6407 -4.8746 O.co2 1 UNK -0.5494 36 O8 7.1808 -4.0370 -6.2934 O.co2 1 UNK -0.5494 37 O9 4.6340 -4.0360 -10.7963 O.3 1 UNK -0.3411 38 C27 3.7938 -3.5898 -11.8732 C.3 1 UNK 0.1913 39 C28 4.6570 -3.3003 -13.1253 C.3 1 UNK 0.1506 40 C29 5.4332 -4.5674 -13.5624 C.3 1 UNK 0.0359 41 C30 4.6765 -5.8429 -13.1264 C.3 1 UNK 0.1258 42 C31 3.1669 -5.5586 -13.1516 C.3 1 UNK 0.0902 43 C32 2.3288 -6.8003 -12.8912 C.3 1 UNK -0.0359 44 O10 2.7891 -4.5714 -12.1740 O.3 1 UNK -0.3428 45 O11 5.0643 -6.9228 -13.9716 O.3 1 UNK -0.3835 46 N 6.8499 -4.6543 -13.1257 N.4 1 UNK 0.2246 47 O12 5.5452 -2.1874 -12.9817 O.3 1 UNK -0.3812 48 H 1.9553 -3.7610 0.5853 H 1 UNK 0.0265 49 H1 1.5007 -5.3497 0.0175 H 1 UNK 0.0265 50 H2 0.6455 -3.9386 -0.5575 H 1 UNK 0.0265 51 H3 3.5546 -4.5599 -1.1336 H 1 UNK 0.0734 52 H4 3.7125 -2.6446 -2.3655 H 1 UNK 0.0343 53 H5 2.8495 -2.1569 -0.8854 H 1 UNK 0.0343 54 H6 0.7358 -2.4952 -2.5053 H 1 UNK 0.0573 55 H7 2.6986 -0.4761 -3.3462 H 1 UNK 0.0614 56 H8 0.0390 -1.2586 -4.5656 H 1 UNK 0.0617 57 H9 2.0718 0.4549 -5.7291 H 1 UNK 0.0618 58 H10 0.2295 -1.3658 -7.2389 H 1 UNK 0.0618 59 H11 2.9817 -0.6184 -7.8738 H 1 UNK 0.0617 60 H12 1.4887 -3.0257 -8.9332 H 1 UNK 0.0615 61 H13 4.3253 -2.2351 -8.8503 H 1 UNK 0.0598 62 H14 3.0605 -4.8417 -9.7079 H 1 UNK 0.0642 63 H15 5.7134 -4.1796 -8.3718 H 1 UNK 0.0319 64 H16 5.3276 -5.7678 -9.0799 H 1 UNK 0.0319 65 H17 3.7447 -4.5801 -6.8218 H 1 UNK 0.0605 66 H18 4.9045 -6.0254 -5.2590 H 1 UNK 0.0411 67 H19 6.9225 -6.4453 -7.3236 H 1 UNK 0.0602 68 H20 5.7205 -8.8951 -6.8070 H 1 UNK 0.0342 69 H21 5.6749 -7.9553 -8.3056 H 1 UNK 0.0342 70 H22 3.1086 -9.7279 -7.3174 H 1 UNK 0.0342 71 H23 3.7010 -8.9443 -8.8339 H 1 UNK 0.0342 72 H24 1.8038 -7.6210 -8.9549 H 1 UNK 0.0596 73 H25 0.9036 -8.7385 -6.3930 H 1 UNK 0.0316 74 H26 -0.2713 -8.2946 -7.6599 H 1 UNK 0.0316 75 H27 1.4023 -6.4422 -7.6350 H 1 UNK 0.0626 76 H28 1.2494 -5.4571 -4.8059 H 1 UNK 0.0667 77 H29 0.2241 -7.9473 -4.2915 H 1 UNK 0.0601 78 H30 1.6378 -7.9681 -2.5944 H 1 UNK 0.0686 79 H31 1.1582 -10.4074 -8.3610 H 1 UNK 0.2098 80 H32 3.9209 -8.8088 -5.4390 H 1 UNK 0.2128 81 H33 6.3703 -7.6902 -4.8201 H 1 UNK 0.2098 82 H34 3.2996 -2.6894 -11.5733 H 1 UNK 0.0939 83 H35 3.9659 -3.0217 -13.8932 H 1 UNK 0.0702 84 H36 5.4787 -4.4860 -14.6283 H 1 UNK 0.0904 85 H37 4.9247 -6.1264 -12.1249 H 1 UNK 0.0677 86 H38 2.9741 -5.1980 -14.1404 H 1 UNK 0.0622 87 H39 2.5222 -7.1602 -11.9023 H 1 UNK 0.0255 88 H40 2.5832 -7.5580 -13.6026 H 1 UNK 0.0255 89 H41 1.2912 -6.5565 -12.9855 H 1 UNK 0.0255 90 H42 4.8548 -6.7036 -14.8930 H 1 UNK 0.2102 91 H43 6.8881 -4.7350 -12.1096 H 1 UNK 0.1999 92 H44 7.3483 -3.8141 -13.4191 H 1 UNK 0.1999 93 H45 7.2864 -5.4735 -13.5485 H 1 UNK 0.1999 94 H46 6.2000 -2.3830 -12.2933 H 1 UNK 0.2103 @BOND 1 2 3 1 2 3 4 1 3 4 5 2 4 5 6 1 5 6 7 2 6 7 8 1 7 8 9 2 8 9 10 1 9 10 11 2 10 11 12 1 11 12 13 1 12 13 14 1 13 14 15 1 14 15 16 1 15 16 17 1 16 17 18 1 17 18 19 1 18 19 20 1 19 20 21 1 20 21 22 1 21 22 23 1 22 23 24 1 23 24 25 2 24 25 26 1 25 26 28 1 26 2 28 1 27 23 29 1 28 22 29 1 29 18 32 1 30 14 32 1 31 34 35 ar 32 34 36 ar 33 37 38 1 34 38 39 1 35 39 40 1 36 40 41 1 37 41 42 1 38 42 44 1 39 38 44 1 40 41 45 1 41 39 47 1 42 1 2 1 43 12 37 1 44 16 33 1 45 18 31 1 46 26 27 2 47 15 34 1 48 20 30 1 49 40 46 1 50 42 43 1 51 1 48 1 52 1 49 1 53 1 50 1 54 2 51 1 55 3 52 1 56 3 53 1 57 4 54 1 58 5 55 1 59 6 56 1 60 7 57 1 61 8 58 1 62 9 59 1 63 10 60 1 64 11 61 1 65 12 62 1 66 13 63 1 67 13 64 1 68 14 65 1 69 15 66 1 70 16 67 1 71 17 68 1 72 17 69 1 73 19 70 1 74 19 71 1 75 20 72 1 76 21 73 1 77 21 74 1 78 22 75 1 79 23 76 1 80 24 77 1 81 25 78 1 82 30 79 1 83 31 80 1 84 33 81 1 85 38 82 1 86 39 83 1 87 40 84 1 88 41 85 1 89 42 86 1 90 43 87 1 91 43 88 1 92 43 89 1 93 45 90 1 94 46 91 1 95 46 92 1 96 46 93 1 97 47 94 1