@MOLECULE FDBD01759 84 88 0 0 0 SMALL GASTEIGER @ATOM 1 P 4.6139 0.3100 -0.8133 P.3 1 UNK 0.3618 2 O 4.5896 0.5691 0.7948 O.3 1 UNK -0.3041 3 O1 5.8232 -0.7772 -0.9090 O.3 1 UNK -0.3041 4 O2 4.9378 1.5705 -1.5748 O.2 1 UNK -0.2533 5 O3 -0.8190 -1.3215 0.9914 O.3 1 UNK -0.4597 6 O4 0.5022 -3.1085 1.6400 O.2 1 UNK -0.2452 7 O5 -0.8678 4.3750 -0.5388 O.2 1 UNK -0.3961 8 O6 -0.6687 2.7934 -2.0481 O.2 1 UNK -0.1300 9 N 1.7469 -1.9377 -2.4922 N.pl3 1 UNK -0.3206 10 N1 -3.5425 -0.6297 0.7628 N.pl3 1 UNK -0.3223 11 N2 -0.4233 3.2617 -0.9101 N.4 1 UNK 0.0060 12 C 6.8898 -0.1533 1.2007 C.3 1 UNK 0.0128 13 C1 5.8194 0.9378 1.4128 C.3 1 UNK 0.0644 14 C2 7.0658 -0.4229 -0.3085 C.3 1 UNK 0.0644 15 C3 3.1703 -0.6156 -1.1275 C.2 1 UNK 0.0699 16 C4 2.2161 -0.7977 0.0587 C.3 1 UNK 0.0515 17 C5 6.4491 -1.4501 1.9068 C.3 1 UNK -0.0556 18 C6 8.2245 0.3152 1.7965 C.3 1 UNK -0.0556 19 C7 2.8840 -1.1699 -2.3261 C.2 1 UNK 0.0166 20 C8 1.0690 -1.7696 -0.2320 C.2 1 UNK 0.0652 21 C9 1.6743 0.5374 0.4772 C.ar 1 UNK -0.0329 22 C10 0.8702 -2.2702 -1.4726 C.2 1 UNK 0.0157 23 C11 3.7554 -1.0221 -3.5400 C.3 1 UNK -0.0259 24 C12 0.2366 -2.1674 0.9151 C.2 1 UNK 0.3376 25 C13 0.8869 1.2686 -0.4052 C.ar 1 UNK -0.0275 26 C14 1.9637 1.0310 1.7445 C.ar 1 UNK -0.0575 27 C15 -0.2490 -3.1927 -1.8726 C.3 1 UNK -0.0260 28 C16 0.3824 2.5093 -0.0153 C.ar 1 UNK 0.1219 29 C17 1.4592 2.2714 2.1345 C.ar 1 UNK -0.0593 30 C18 0.6685 3.0106 1.2547 C.ar 1 UNK -0.0316 31 C19 -1.7279 -1.5807 2.0662 C.3 1 UNK 0.1084 32 C20 -2.8558 -0.5633 2.0318 C.3 1 UNK 0.0468 33 C21 -3.2062 0.3544 -0.2668 C.3 1 UNK 0.0373 34 C22 -4.5213 -1.6011 0.5121 C.ar 1 UNK 0.0301 35 C23 -4.1871 1.4962 -0.2931 C.ar 1 UNK -0.0302 36 C24 -4.3640 -2.5071 -0.5426 C.ar 1 UNK -0.0406 37 C25 -5.6657 -1.6737 1.3144 C.ar 1 UNK -0.0406 38 C26 -5.3119 1.4122 -1.1020 C.ar 1 UNK -0.0571 39 C27 -3.9532 2.6165 0.4921 C.ar 1 UNK -0.0571 40 C28 -5.3386 -3.4732 -0.7923 C.ar 1 UNK -0.0600 41 C29 -6.6402 -2.6400 1.0646 C.ar 1 UNK -0.0600 42 C30 -6.4766 -3.5397 0.0113 C.ar 1 UNK -0.0616 43 C31 -6.2209 2.4699 -1.1264 C.ar 1 UNK -0.0615 44 C32 -4.8624 3.6740 0.4678 C.ar 1 UNK -0.0615 45 C33 -5.9963 3.6007 -0.3414 C.ar 1 UNK -0.0617 46 H -1.4009 4.8834 -1.1179 H 1 UNK 0.3292 47 H1 1.5464 -2.2710 -3.3966 H 1 UNK 0.1516 48 H2 5.6582 1.0714 2.4621 H 1 UNK 0.0571 49 H3 6.1659 1.8480 0.9696 H 1 UNK 0.0571 50 H4 7.4441 0.4597 -0.7804 H 1 UNK 0.0571 51 H5 7.7504 -1.2356 -0.4335 H 1 UNK 0.0571 52 H6 2.7835 -1.2326 0.8549 H 1 UNK 0.0452 53 H7 5.5187 -1.7817 1.4954 H 1 UNK 0.0236 54 H8 6.3299 -1.2634 2.9536 H 1 UNK 0.0236 55 H9 7.1927 -2.2057 1.7617 H 1 UNK 0.0236 56 H10 8.5358 1.2159 1.3098 H 1 UNK 0.0236 57 H11 8.9655 -0.4429 1.6515 H 1 UNK 0.0236 58 H12 8.1027 0.4993 2.8435 H 1 UNK 0.0236 59 H13 3.3164 -1.5500 -4.3606 H 1 UNK 0.0290 60 H14 4.7249 -1.4253 -3.3343 H 1 UNK 0.0290 61 H15 3.8458 0.0143 -3.7901 H 1 UNK 0.0290 62 H16 0.6767 0.8952 -1.3441 H 1 UNK 0.0643 63 H17 2.5490 0.4821 2.3934 H 1 UNK 0.0621 64 H18 -0.1618 -3.4292 -2.9125 H 1 UNK 0.0290 65 H19 -1.1883 -2.7125 -1.6936 H 1 UNK 0.0290 66 H20 -0.1928 -4.0924 -1.2962 H 1 UNK 0.0290 67 H21 1.6709 2.6423 3.0740 H 1 UNK 0.0618 68 H22 0.2951 3.9284 1.5433 H 1 UNK 0.0640 69 H23 -1.2084 -1.5059 2.9986 H 1 UNK 0.0713 70 H24 -2.1326 -2.5657 1.9615 H 1 UNK 0.0713 71 H25 -3.5475 -0.7743 2.8204 H 1 UNK 0.0497 72 H26 -2.4480 0.4176 2.1595 H 1 UNK 0.0497 73 H27 -3.2114 -0.1283 -1.2217 H 1 UNK 0.0513 74 H28 -2.2391 0.7529 -0.0416 H 1 UNK 0.0513 75 H29 -3.5228 -2.4603 -1.1386 H 1 UNK 0.0636 76 H30 -5.7892 -1.0093 2.0944 H 1 UNK 0.0636 77 H31 -5.4744 0.5735 -1.6810 H 1 UNK 0.0621 78 H32 -3.1131 2.6667 1.0893 H 1 UNK 0.0621 79 H33 -5.2176 -4.1388 -1.5717 H 1 UNK 0.0618 80 H34 -7.4823 -2.6893 1.6591 H 1 UNK 0.0618 81 H35 -7.1976 -4.2546 -0.1734 H 1 UNK 0.0618 82 H36 -7.0596 2.4158 -1.7253 H 1 UNK 0.0618 83 H37 -4.6962 4.5107 1.0485 H 1 UNK 0.0618 84 H38 -6.6690 4.3831 -0.3592 H 1 UNK 0.0618 @BOND 1 1 2 1 2 1 3 1 3 1 4 2 4 1 15 1 5 2 13 1 6 3 14 1 7 5 24 1 8 5 31 1 9 6 24 2 10 7 11 1 11 8 11 2 12 9 19 1 13 9 22 1 14 10 32 1 15 10 33 1 16 10 34 1 17 11 28 1 18 12 13 1 19 12 14 1 20 12 17 1 21 12 18 1 22 15 16 1 23 15 19 2 24 16 20 1 25 16 21 1 26 19 23 1 27 20 22 2 28 20 24 1 29 21 25 ar 30 21 26 ar 31 22 27 1 32 25 28 ar 33 26 29 ar 34 28 30 ar 35 29 30 ar 36 31 32 1 37 33 35 1 38 34 36 ar 39 34 37 ar 40 35 38 ar 41 35 39 ar 42 36 40 ar 43 37 41 ar 44 38 43 ar 45 39 44 ar 46 40 42 ar 47 41 42 ar 48 43 45 ar 49 44 45 ar 50 7 46 1 51 9 47 1 52 13 48 1 53 13 49 1 54 14 50 1 55 14 51 1 56 16 52 1 57 17 53 1 58 17 54 1 59 17 55 1 60 18 56 1 61 18 57 1 62 18 58 1 63 23 59 1 64 23 60 1 65 23 61 1 66 25 62 1 67 26 63 1 68 27 64 1 69 27 65 1 70 27 66 1 71 29 67 1 72 30 68 1 73 31 69 1 74 31 70 1 75 32 71 1 76 32 72 1 77 33 73 1 78 33 74 1 79 36 75 1 80 37 76 1 81 38 77 1 82 39 78 1 83 40 79 1 84 41 80 1 85 42 81 1 86 43 82 1 87 44 83 1 88 45 84 1