@MOLECULE FDBD00206 96 103 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.4666 2.4629 0.7693 O.3 1 UNK -0.2988 2 O1 -1.4410 0.2012 1.4117 O.3 1 UNK -0.3481 3 O2 -5.6586 -1.0090 1.2232 O.2 1 UNK -0.2735 4 O3 -2.6889 1.6077 -2.4173 O.2 1 UNK -0.2704 5 O4 1.3613 3.4968 0.0203 O.2 1 UNK -0.2752 6 N -2.9409 1.0014 -0.1663 N.am 1 UNK -0.2335 7 N1 -4.3076 0.5805 2.1914 N.am 1 UNK -0.2900 8 N2 4.7181 1.7916 -1.8733 N.4 1 UNK 0.2360 9 N3 -0.0350 1.9557 -1.0260 N.am 1 UNK -0.2799 10 N4 7.5228 -2.7014 0.9928 N.4 1 UNK 0.2296 11 C -3.3211 1.6464 2.0946 C.3 1 UNK 0.0987 12 C1 -2.2606 1.3082 1.0624 C.3 1 UNK 0.2691 13 C2 3.9114 -0.2187 -0.5916 C.3 1 UNK 0.0062 14 C3 5.1200 0.7811 -0.8633 C.3 1 UNK -0.0175 15 C4 -2.8811 1.8696 3.5410 C.3 1 UNK -0.0261 16 C5 -4.0511 0.0555 -0.2227 C.3 1 UNK 0.1076 17 C6 -1.2916 2.5433 -0.6518 C.3 1 UNK 0.2150 18 C7 2.3396 1.6631 -1.1571 C.3 1 UNK 0.0759 19 C8 2.6677 0.5639 -0.1510 C.3 1 UNK -0.0288 20 C9 -4.7890 0.4275 3.5556 C.3 1 UNK 0.0154 21 C10 -4.1738 1.5997 4.3113 C.3 1 UNK -0.0352 22 C11 -4.7519 -0.1781 1.1270 C.2 1 UNK 0.2367 23 C12 -2.3973 1.6921 -1.2343 C.2 1 UNK 0.2707 24 C13 3.5496 2.5612 -1.4121 C.3 1 UNK -0.0205 25 C14 6.4420 0.0219 -1.2683 C.3 1 UNK -0.0013 26 C15 4.3118 -1.3094 0.3879 C.3 1 UNK -0.0247 27 C16 -3.5853 -1.2828 -0.7955 C.3 1 UNK -0.0227 28 C17 1.1891 2.4858 -0.6558 C.2 1 UNK 0.2236 29 C18 5.6673 -1.6597 0.4224 C.3 1 UNK 0.0131 30 C19 6.7232 -1.0895 -0.3158 C.3 1 UNK 0.0124 31 C20 -1.3874 3.9921 -1.0923 C.3 1 UNK -0.0096 32 C21 5.7987 2.7239 -2.2082 C.3 1 UNK -0.0428 33 C22 6.1665 -2.6611 1.2334 C.3 1 UNK -0.0190 34 C23 3.4619 -2.0609 1.2100 C.3 1 UNK -0.0491 35 C24 7.8699 -1.7534 0.0519 C.3 1 UNK -0.0299 36 C25 -4.7285 -2.0581 -1.3891 C.3 1 UNK -0.0389 37 C26 5.3327 -3.3991 2.0721 C.3 1 UNK -0.0094 38 C27 3.9666 -3.0770 2.0378 C.3 1 UNK -0.0477 39 C28 -5.4480 -2.9377 -0.5904 C.3 1 UNK -0.0501 40 C29 -5.0519 -1.8852 -2.7287 C.3 1 UNK -0.0501 41 C30 -6.5088 -3.6570 -1.1408 C.3 1 UNK -0.0528 42 C31 -6.1129 -2.6045 -3.2791 C.3 1 UNK -0.0528 43 C32 -6.8413 -3.4904 -2.4850 C.3 1 UNK -0.0530 44 H -0.7909 0.0457 0.7088 H 1 UNK 0.2145 45 H1 4.4818 1.2663 -2.7151 H 1 UNK 0.2034 46 H2 -0.0450 1.1366 -1.5720 H 1 UNK 0.1519 47 H3 7.7760 -3.6271 0.6473 H 1 UNK 0.2016 48 H4 8.0202 -2.5049 1.8614 H 1 UNK 0.2016 49 H5 -3.6772 2.5795 1.7105 H 1 UNK 0.0572 50 H6 3.6580 -0.7214 -1.5015 H 1 UNK 0.0358 51 H7 5.3484 1.2911 0.0492 H 1 UNK 0.0854 52 H8 -2.5398 2.8722 3.6933 H 1 UNK 0.0286 53 H9 -2.0616 1.2514 3.8431 H 1 UNK 0.0286 54 H10 -4.7768 0.5069 -0.8665 H 1 UNK 0.0598 55 H11 2.0708 1.1980 -2.0825 H 1 UNK 0.0447 56 H12 2.8515 1.0065 0.8057 H 1 UNK 0.0279 57 H13 1.8386 -0.1101 -0.0943 H 1 UNK 0.0279 58 H14 -4.4618 -0.5032 3.9700 H 1 UNK 0.0465 59 H15 -5.8575 0.4230 3.6118 H 1 UNK 0.0465 60 H16 -4.8195 2.4526 4.2886 H 1 UNK 0.0281 61 H17 -4.0098 1.3919 5.3480 H 1 UNK 0.0281 62 H18 3.2935 3.2825 -2.1598 H 1 UNK 0.0822 63 H19 3.8093 3.0371 -0.4896 H 1 UNK 0.0822 64 H20 7.2606 0.7108 -1.2560 H 1 UNK 0.0324 65 H21 6.3170 -0.3881 -2.2487 H 1 UNK 0.0324 66 H22 3.4684 -0.7162 0.6737 H 1 UNK 0.0310 67 H23 -3.1434 -1.8613 -0.0113 H 1 UNK 0.0291 68 H24 -2.8754 -1.0860 -1.5715 H 1 UNK 0.0291 69 H25 4.7327 -1.2029 0.1719 H 1 UNK 0.0363 70 H26 7.2023 -0.4374 -1.0159 H 1 UNK 0.0359 71 H27 -0.5865 4.5513 -0.6557 H 1 UNK 0.0279 72 H28 -2.3233 4.4008 -0.7730 H 1 UNK 0.0279 73 H29 -1.3200 4.0458 -2.1588 H 1 UNK 0.0279 74 H30 6.0651 3.2882 -1.3390 H 1 UNK 0.0778 75 H31 5.4695 3.3896 -2.9785 H 1 UNK 0.0778 76 H32 6.6502 2.1744 -2.5515 H 1 UNK 0.0778 77 H33 6.0518 -3.4275 1.9712 H 1 UNK 0.0853 78 H34 2.7449 -2.5231 0.5641 H 1 UNK 0.0268 79 H35 3.1148 -1.3346 1.9150 H 1 UNK 0.0268 80 H36 8.3049 -2.2296 -0.8019 H 1 UNK 0.0817 81 H37 8.5859 -1.0688 0.4563 H 1 UNK 0.0817 82 H38 -5.5179 -2.6297 -1.8307 H 1 UNK 0.0301 83 H39 5.6748 -3.2587 3.0762 H 1 UNK 0.0320 84 H40 5.3952 -4.4070 1.7184 H 1 UNK 0.0320 85 H41 3.4545 -3.9737 1.7575 H 1 UNK 0.0267 86 H42 3.8071 -2.6707 3.0147 H 1 UNK 0.0267 87 H43 -5.8480 -2.3652 0.2203 H 1 UNK 0.0268 88 H44 -4.7330 -3.6948 -0.3445 H 1 UNK 0.0268 89 H45 -4.1791 -2.1369 -3.2942 H 1 UNK 0.0268 90 H46 -5.3859 -0.8698 -2.7768 H 1 UNK 0.0268 91 H47 -7.3803 -3.4048 -0.5735 H 1 UNK 0.0265 92 H48 -6.1685 -4.6704 -1.0954 H 1 UNK 0.0265 93 H49 -5.7113 -3.1753 -4.0901 H 1 UNK 0.0265 94 H50 -6.8272 -1.8447 -3.5186 H 1 UNK 0.0265 95 H51 -7.8600 -3.1643 -2.5131 H 1 UNK 0.0265 96 H52 -6.6184 -4.4451 -2.9136 H 1 UNK 0.0265 @BOND 1 1 12 1 2 1 17 1 3 2 12 1 4 3 22 2 5 4 23 2 6 5 28 2 7 6 12 1 8 6 16 1 9 6 23 am 10 7 11 1 11 7 20 1 12 7 22 am 13 8 14 1 14 8 24 1 15 8 32 1 16 9 17 1 17 9 28 am 18 10 33 1 19 10 35 1 20 11 12 1 21 11 15 1 22 13 14 1 23 13 19 1 24 13 26 1 25 14 25 1 26 15 21 1 27 16 22 1 28 16 27 1 29 17 23 1 30 17 31 1 31 18 19 1 32 18 24 1 33 18 28 1 34 20 21 1 35 25 30 1 36 26 29 1 37 26 34 1 38 27 36 1 39 29 30 1 40 29 33 1 41 30 35 1 42 33 37 1 43 34 38 1 44 36 39 1 45 36 40 1 46 37 38 1 47 39 41 1 48 40 42 1 49 41 43 1 50 42 43 1 51 2 44 1 52 8 45 1 53 9 46 1 54 10 47 1 55 10 48 1 56 11 49 1 57 13 50 1 58 14 51 1 59 15 52 1 60 15 53 1 61 16 54 1 62 18 55 1 63 19 56 1 64 19 57 1 65 20 58 1 66 20 59 1 67 21 60 1 68 21 61 1 69 24 62 1 70 24 63 1 71 25 64 1 72 25 65 1 73 26 66 1 74 27 67 1 75 27 68 1 76 29 69 1 77 30 70 1 78 31 71 1 79 31 72 1 80 31 73 1 81 32 74 1 82 32 75 1 83 32 76 1 84 33 77 1 85 34 78 1 86 34 79 1 87 35 80 1 88 35 81 1 89 36 82 1 90 37 83 1 91 37 84 1 92 38 85 1 93 38 86 1 94 39 87 1 95 39 88 1 96 40 89 1 97 40 90 1 98 41 91 1 99 41 92 1 100 42 93 1 101 42 94 1 102 43 95 1 103 43 96 1