@MOLECULE FDBD01508 93 94 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2362 4.7509 2.0093 O.3 1 UNK -0.3581 2 O1 -0.7624 2.8133 0.3225 O.2 1 UNK -0.2737 3 O2 -2.3399 0.0865 1.6030 O.2 1 UNK -0.2688 4 O3 1.5045 -0.4601 -2.5933 O.2 1 UNK -0.2737 5 O4 2.8693 3.2419 0.9364 O.2 1 UNK -0.2756 6 O5 5.2194 -3.7400 -1.5701 O.3 1 UNK -0.3927 7 O6 2.7231 -2.8762 0.8612 O.2 1 UNK -0.2737 8 O7 -0.0771 -1.4144 0.2755 O.2 1 UNK -0.2733 9 O8 -0.8384 -5.4144 1.0261 O.3 1 UNK -0.3927 10 O9 -6.9990 -3.0143 0.5351 O.2 1 UNK -0.2527 11 N -4.9296 2.1014 -0.0841 N.pl3 1 UNK -0.2334 12 N1 -2.7572 0.3349 -0.6854 N.am 1 UNK -0.2962 13 N2 -0.3816 1.8045 -1.7319 N.am 1 UNK -0.3114 14 N3 -5.9489 4.2228 0.3305 N.2 1 UNK -0.0847 15 N4 3.2665 2.0403 -1.0121 N.am 1 UNK -0.3025 16 N5 -7.2028 2.3379 -0.2379 N.pl3 1 UNK -0.2517 17 N6 3.2096 -0.7192 -1.0439 N.am 1 UNK -0.3005 18 N7 7.4085 3.0755 -0.3588 N.4 1 UNK 0.2211 19 N8 -1.9927 -2.7349 0.1023 N.am 1 UNK -0.2788 20 N9 1.3882 -3.3003 -1.0005 N.am 1 UNK -0.3005 21 N10 8.1080 -1.1538 2.8333 N.4 1 UNK 0.2185 22 N11 -4.7148 -3.4075 0.2753 N.am 1 UNK -0.2743 23 N12 -6.2240 -5.1441 0.1715 N.am 1 UNK -0.3131 24 C -3.5639 2.5481 0.1074 C.3 1 UNK 0.1013 25 C1 -2.6301 1.7804 -0.8185 C.3 1 UNK 0.1316 26 C2 -3.5195 4.0531 -0.1752 C.3 1 UNK 0.0433 27 C3 -4.6117 4.7661 0.6311 C.3 1 UNK 0.2145 28 C4 -1.1686 2.1855 -0.6532 C.2 1 UNK 0.2367 29 C5 -6.0072 2.9585 0.0288 C.cat 1 UNK 0.3651 30 C6 1.9859 1.3819 -1.0955 C.3 1 UNK 0.1149 31 C7 0.9992 2.2349 -1.8896 C.3 1 UNK 0.0386 32 C8 6.1145 2.4317 -0.1131 C.3 1 UNK -0.0158 33 C9 -2.6528 -0.3633 0.5062 C.2 1 UNK 0.2601 34 C10 5.0036 3.4935 -0.1824 C.3 1 UNK 0.0668 35 C11 2.2213 0.0012 -1.7067 C.2 1 UNK 0.2355 36 C12 6.1346 1.7316 1.2613 C.3 1 UNK -0.0045 37 C13 3.6051 2.9237 0.0059 C.2 1 UNK 0.2190 38 C14 3.4781 -2.1283 -1.3033 C.3 1 UNK 0.1226 39 C15 7.1740 0.6109 1.4135 C.3 1 UNK -0.0076 40 C16 -2.9753 -1.8024 0.3378 C.2 1 UNK 0.1100 41 C17 0.1604 -3.7419 -0.3499 C.3 1 UNK 0.1229 42 C18 2.5286 -2.8443 -0.3520 C.2 1 UNK 0.2363 43 C19 7.1007 -0.1005 2.7643 C.3 1 UNK -0.0352 44 C20 4.9280 -2.4734 -1.0050 C.3 1 UNK 0.0711 45 C21 -0.6256 -2.4878 0.0349 C.2 1 UNK 0.2399 46 C22 -4.2715 -2.1314 0.4104 C.2 1 UNK 0.0240 47 C23 0.3551 -4.6779 0.8337 C.3 1 UNK 0.0711 48 C24 -6.0557 -3.7808 0.3450 C.2 1 UNK 0.3009 49 H -4.9174 5.1987 2.5350 H 1 UNK 0.2134 50 H1 6.1432 -3.9714 -1.3860 H 1 UNK 0.2095 51 H2 -0.7290 -6.0165 1.7787 H 1 UNK 0.2095 52 H3 -5.0947 1.1556 -0.3019 H 1 UNK 0.2447 53 H4 -2.9302 -0.1843 -1.5038 H 1 UNK 0.1499 54 H5 -0.7744 1.2186 -2.4187 H 1 UNK 0.1488 55 H6 3.9342 1.8546 -1.7114 H 1 UNK 0.1495 56 H7 -7.2205 1.3798 -0.4638 H 1 UNK 0.2412 57 H8 -8.0423 2.8510 -0.2032 H 1 UNK 0.2412 58 H9 3.7537 -0.2552 -0.3673 H 1 UNK 0.1496 59 H10 7.3913 3.5372 -1.2682 H 1 UNK 0.1997 60 H11 8.1461 2.3710 -0.3490 H 1 UNK 0.1997 61 H12 7.5884 3.7662 0.3698 H 1 UNK 0.1997 62 H13 -2.2844 -3.6656 -0.0313 H 1 UNK 0.1550 63 H14 1.4108 -3.3277 -1.9844 H 1 UNK 0.1496 64 H15 8.0498 -1.6211 3.7381 H 1 UNK 0.1994 65 H16 9.0357 -0.7450 2.7208 H 1 UNK 0.1994 66 H17 7.9427 -1.8316 2.0892 H 1 UNK 0.1994 67 H18 -4.0470 -4.1136 0.1182 H 1 UNK 0.1559 68 H19 -7.1267 -5.5361 0.1989 H 1 UNK 0.1465 69 H20 -5.4410 -5.7215 0.0207 H 1 UNK 0.1465 70 H21 -3.2387 2.3637 1.1100 H 1 UNK 0.0694 71 H22 -2.9445 2.0518 -1.8046 H 1 UNK 0.0628 72 H23 -3.6806 4.2233 -1.2192 H 1 UNK 0.0357 73 H24 -2.5625 4.4377 0.1096 H 1 UNK 0.0357 74 H25 -4.6946 5.7938 0.3449 H 1 UNK 0.1046 75 H26 1.5426 1.2569 -0.1297 H 1 UNK 0.0610 76 H27 1.0803 3.2485 -1.5567 H 1 UNK 0.0485 77 H28 1.2495 2.1325 -2.9249 H 1 UNK 0.0485 78 H29 5.9237 1.6888 -0.8591 H 1 UNK 0.0854 79 H30 5.0492 3.9691 -1.1398 H 1 UNK 0.0414 80 H31 5.1741 4.1796 0.6208 H 1 UNK 0.0414 81 H32 5.1662 1.3093 1.4311 H 1 UNK 0.0322 82 H33 6.4055 2.4841 1.9721 H 1 UNK 0.0322 83 H34 3.3284 -2.4042 -2.3262 H 1 UNK 0.0618 84 H35 8.1501 1.0357 1.3057 H 1 UNK 0.0319 85 H36 6.9669 -0.1188 0.6588 H 1 UNK 0.0319 86 H37 -0.3832 -4.3470 -1.0451 H 1 UNK 0.0618 87 H38 7.2756 0.6078 3.5470 H 1 UNK 0.0813 88 H39 6.1303 -0.5369 2.8773 H 1 UNK 0.0813 89 H40 5.5699 -1.7320 -1.4329 H 1 UNK 0.0580 90 H41 5.0858 -2.5013 0.0529 H 1 UNK 0.0580 91 H42 -4.9627 -1.3832 0.5761 H 1 UNK 0.0803 92 H43 1.1646 -5.3485 0.6340 H 1 UNK 0.0580 93 H44 0.5829 -4.1132 1.7136 H 1 UNK 0.0580 @BOND 1 1 27 1 2 2 28 2 3 3 33 2 4 4 35 2 5 5 37 2 6 6 44 1 7 7 42 2 8 8 45 2 9 9 47 1 10 10 48 2 11 11 24 1 12 11 29 1 13 12 25 1 14 12 33 am 15 13 28 am 16 13 31 1 17 14 27 1 18 14 29 2 19 15 30 1 20 15 37 am 21 16 29 1 22 17 35 am 23 17 38 1 24 18 32 1 25 19 40 1 26 19 45 am 27 20 41 1 28 20 42 am 29 21 43 1 30 22 46 1 31 22 48 am 32 23 48 am 33 24 25 1 34 24 26 1 35 25 28 1 36 26 27 1 37 30 31 1 38 30 35 1 39 32 34 1 40 32 36 1 41 33 40 1 42 34 37 1 43 36 39 1 44 38 42 1 45 38 44 1 46 39 43 1 47 40 46 2 48 41 45 1 49 41 47 1 50 1 49 1 51 6 50 1 52 9 51 1 53 11 52 1 54 12 53 1 55 13 54 1 56 15 55 1 57 16 56 1 58 16 57 1 59 17 58 1 60 18 59 1 61 18 60 1 62 18 61 1 63 19 62 1 64 20 63 1 65 21 64 1 66 21 65 1 67 21 66 1 68 22 67 1 69 23 68 1 70 23 69 1 71 24 70 1 72 25 71 1 73 26 72 1 74 26 73 1 75 27 74 1 76 30 75 1 77 31 76 1 78 31 77 1 79 32 78 1 80 34 79 1 81 34 80 1 82 36 81 1 83 36 82 1 84 38 83 1 85 39 84 1 86 39 85 1 87 41 86 1 88 43 87 1 89 43 88 1 90 44 89 1 91 44 90 1 92 46 91 1 93 47 92 1 94 47 93 1