@MOLECULE FDBD01633 93 93 0 0 0 SMALL USER_CHARGES @ATOM 1 O 7.5665 -4.0727 1.1540 O.3 1 UNK -0.3862 2 O1 11.3576 -2.2504 -1.4976 O.2 1 UNK -0.2755 3 O2 1.8765 2.6800 1.1798 O.3 1 UNK -0.4882 4 O3 -0.3011 2.4753 -0.5220 O.3 1 UNK -0.4915 5 O4 13.9824 -5.4933 0.3157 O.2 1 UNK -0.2754 6 O5 5.4250 3.0769 -0.9626 O.3 1 UNK -0.3829 7 N 6.6526 -0.9450 -0.6242 N.4 1 UNK 0.2226 8 N1 12.6599 -2.3794 0.3477 N.am 1 UNK -0.3141 9 N2 15.3199 -4.0198 1.3613 N.am 1 UNK -0.3288 10 C 3.9827 -2.2089 -0.1189 C.3 1 UNK -0.0296 11 C1 5.2451 -2.4320 0.7357 C.3 1 UNK -0.0040 12 C2 6.5009 -2.3291 -0.1510 C.3 1 UNK 0.0024 13 C3 7.7480 -2.7450 0.6525 C.3 1 UNK 0.0982 14 C4 3.8564 -3.3035 -1.2002 C.3 1 UNK -0.0434 15 C5 8.9802 -2.7076 -0.2725 C.3 1 UNK -0.0102 16 C6 10.2848 -2.7977 0.5469 C.3 1 UNK 0.0404 17 C7 2.7399 -2.1866 0.7914 C.3 1 UNK -0.0243 18 C8 10.4326 -4.2095 1.1571 C.3 1 UNK -0.0355 19 C9 3.6926 -4.6959 -0.5598 C.3 1 UNK -0.0624 20 C10 2.6611 -3.0097 -2.1264 C.3 1 UNK -0.0624 21 C11 11.4806 -2.4486 -0.2990 C.2 1 UNK 0.2165 22 C12 1.9076 -0.9557 0.4551 C.ar 1 UNK -0.0434 23 C13 11.5703 -4.2473 2.1953 C.3 1 UNK -0.0620 24 C14 10.6865 -5.2632 0.0613 C.3 1 UNK -0.0620 25 C15 13.8737 -2.1443 -0.4132 C.3 1 UNK 0.0250 26 C16 14.4827 -3.4897 -0.8595 C.3 1 UNK 0.0566 27 C17 2.2547 0.2853 0.9926 C.ar 1 UNK -0.0131 28 C18 0.8009 -1.0632 -0.3898 C.ar 1 UNK -0.0549 29 C19 1.5233 1.4309 0.6627 C.ar 1 UNK 0.1621 30 C20 0.0636 0.0783 -0.7127 C.ar 1 UNK -0.0160 31 C21 13.6184 -4.0927 -1.9852 C.3 1 UNK -0.0500 32 C22 15.8975 -3.2370 -1.4129 C.3 1 UNK -0.0500 33 C23 0.4237 1.3273 -0.1946 C.ar 1 UNK 0.1615 34 C24 14.5711 -4.4241 0.3192 C.2 1 UNK 0.2176 35 C25 3.0761 2.7209 1.9670 C.3 1 UNK 0.0918 36 C26 4.3195 2.4446 1.0980 C.3 1 UNK 0.0049 37 C27 -1.4087 2.2672 -1.4075 C.3 1 UNK 0.0790 38 C28 4.3949 3.4666 -0.0513 C.3 1 UNK 0.0504 39 C29 5.4943 4.0202 -2.0348 C.3 1 UNK 0.0364 40 H 6.7908 -4.0953 1.7360 H 1 UNK 0.2100 41 H1 5.8248 -0.6746 -1.1553 H 1 UNK 0.1998 42 H2 7.4766 -0.8783 -1.2216 H 1 UNK 0.1998 43 H3 6.7616 -0.3221 0.1761 H 1 UNK 0.1998 44 H4 12.6984 -2.4870 1.3255 H 1 UNK 0.1487 45 H5 15.4094 -4.5946 2.1556 H 1 UNK 0.1449 46 H6 15.7784 -3.1491 1.3296 H 1 UNK 0.1449 47 H7 4.0603 -1.2661 -0.6189 H 1 UNK 0.0308 48 H8 5.2044 -3.4034 1.1825 H 1 UNK 0.0323 49 H9 5.2905 -1.6849 1.5003 H 1 UNK 0.0323 50 H10 6.3953 -2.9838 -0.9907 H 1 UNK 0.0876 51 H11 7.8933 -2.0720 1.4715 H 1 UNK 0.0650 52 H12 4.7564 -3.2994 -1.7789 H 1 UNK 0.0298 53 H13 8.9759 -1.7915 -0.8253 H 1 UNK 0.0299 54 H14 8.9349 -3.5447 -0.9375 H 1 UNK 0.0299 55 H15 10.2341 -2.0856 1.3439 H 1 UNK 0.0397 56 H16 3.0453 -2.1454 1.8161 H 1 UNK 0.0316 57 H17 2.1593 -3.0718 0.6360 H 1 UNK 0.0316 58 H18 9.5120 -4.4438 1.6496 H 1 UNK 0.0303 59 H19 2.7957 -4.7170 0.0234 H 1 UNK 0.0232 60 H20 4.5328 -4.8996 0.0706 H 1 UNK 0.0232 61 H21 3.6355 -5.4377 -1.3288 H 1 UNK 0.0232 62 H22 1.7572 -3.0123 -1.5538 H 1 UNK 0.0232 63 H23 2.6047 -3.7618 -2.8854 H 1 UNK 0.0232 64 H24 2.7912 -2.0510 -2.5833 H 1 UNK 0.0232 65 H25 12.4983 -4.0146 1.7161 H 1 UNK 0.0233 66 H26 11.6270 -5.2248 2.6268 H 1 UNK 0.0233 67 H27 11.3757 -3.5288 2.9640 H 1 UNK 0.0233 68 H28 11.6051 -5.0416 -0.4406 H 1 UNK 0.0233 69 H29 9.8817 -5.2458 -0.6436 H 1 UNK 0.0233 70 H30 10.7489 -6.2338 0.5074 H 1 UNK 0.0233 71 H31 14.5793 -1.6206 0.1974 H 1 UNK 0.0472 72 H32 13.6395 -1.5595 -1.2781 H 1 UNK 0.0472 73 H33 3.0567 0.3578 1.6380 H 1 UNK 0.0658 74 H34 0.5291 -1.9817 -0.7738 H 1 UNK 0.0621 75 H35 -0.7533 -0.0001 -1.3384 H 1 UNK 0.0655 76 H36 13.5742 -3.4083 -2.8065 H 1 UNK 0.0240 77 H37 12.6298 -4.2734 -1.6179 H 1 UNK 0.0240 78 H38 14.0515 -5.0148 -2.3123 H 1 UNK 0.0240 79 H39 15.8396 -2.5737 -2.2505 H 1 UNK 0.0240 80 H40 16.3305 -4.1653 -1.7223 H 1 UNK 0.0240 81 H41 16.5053 -2.7965 -0.6504 H 1 UNK 0.0240 82 H42 3.0151 1.9792 2.7358 H 1 UNK 0.0697 83 H43 3.1697 3.6977 2.3937 H 1 UNK 0.0697 84 H44 4.2552 1.4572 0.6908 H 1 UNK 0.0320 85 H45 5.1977 2.5304 1.7032 H 1 UNK 0.0320 86 H46 -1.8955 3.2013 -1.5954 H 1 UNK 0.0660 87 H47 -2.1022 1.5877 -0.9577 H 1 UNK 0.0660 88 H48 -1.0553 1.8572 -2.3305 H 1 UNK 0.0660 89 H49 3.4565 3.4974 -0.5644 H 1 UNK 0.0561 90 H50 4.6143 4.4361 0.3447 H 1 UNK 0.0561 91 H51 6.2653 3.7287 -2.7170 H 1 UNK 0.0523 92 H52 5.7139 4.9910 -1.6421 H 1 UNK 0.0523 93 H53 4.5556 4.0468 -2.5476 H 1 UNK 0.0523 @BOND 1 21 2 2 2 3 29 1 3 35 3 1 4 33 4 1 5 4 37 1 6 34 5 2 7 38 6 1 8 6 39 1 9 21 8 am 10 8 25 1 11 34 9 am 12 10 11 1 13 10 14 1 14 17 10 1 15 12 7 1 16 11 12 1 17 12 13 1 18 13 1 1 19 13 15 1 20 14 19 1 21 14 20 1 22 15 16 1 23 16 18 1 24 16 21 1 25 22 17 1 26 18 23 1 27 18 24 1 28 27 22 ar 29 22 28 ar 30 25 26 1 31 26 31 1 32 26 32 1 33 26 34 1 34 29 27 ar 35 30 28 ar 36 29 33 ar 37 33 30 ar 38 36 35 1 39 36 38 1 40 1 40 1 41 7 41 1 42 7 42 1 43 7 43 1 44 8 44 1 45 9 45 1 46 9 46 1 47 10 47 1 48 11 48 1 49 11 49 1 50 12 50 1 51 13 51 1 52 14 52 1 53 15 53 1 54 15 54 1 55 16 55 1 56 17 56 1 57 17 57 1 58 18 58 1 59 19 59 1 60 19 60 1 61 19 61 1 62 20 62 1 63 20 63 1 64 20 64 1 65 23 65 1 66 23 66 1 67 23 67 1 68 24 68 1 69 24 69 1 70 24 70 1 71 25 71 1 72 25 72 1 73 27 73 1 74 28 74 1 75 30 75 1 76 31 76 1 77 31 77 1 78 31 78 1 79 32 79 1 80 32 80 1 81 32 81 1 82 35 82 1 83 35 83 1 84 36 84 1 85 36 85 1 86 37 86 1 87 37 87 1 88 37 88 1 89 38 89 1 90 38 90 1 91 39 91 1 92 39 92 1 93 39 93 1