@MOLECULE FDBD01652 108 112 0 0 0 SMALL USER_CHARGES @ATOM 1 C 11.3608 -5.2958 -0.4850 C.3 1 UNK 0.0272 2 C1 12.2220 -5.0165 0.7651 C.3 1 UNK -0.0092 3 C2 11.8758 -4.5189 -1.7155 C.3 1 UNK -0.0325 4 N 10.0248 -4.8144 -0.1942 N.am 1 UNK -0.3106 5 C3 13.2107 -5.0853 -2.2400 C.3 1 UNK -0.0324 6 C4 9.2100 -5.5479 0.5884 C.2 1 UNK 0.2338 7 C5 14.3790 -4.5874 -1.3684 C.3 1 UNK 0.0303 8 C6 7.8777 -4.9226 0.8885 C.3 1 UNK 0.1056 9 O 9.4996 -6.6447 1.0393 O.2 1 UNK -0.2738 10 C7 14.5373 -3.0578 -1.4497 C.3 1 UNK -0.0091 11 N1 15.6091 -5.3039 -1.6484 N.am 1 UNK -0.2780 12 N2 6.8811 -5.9140 1.2557 N.am 1 UNK -0.2877 13 C8 13.9093 -2.4730 -0.1905 C.ar 1 UNK -0.0456 14 C9 16.6334 -5.1950 -0.7806 C.2 1 UNK 0.4008 15 C10 5.5797 -5.5553 1.2898 C.2 1 UNK 0.3029 16 C11 14.6539 -2.4146 0.9901 C.ar 1 UNK -0.0585 17 C12 12.5920 -2.0084 -0.2126 C.ar 1 UNK -0.0585 18 O1 17.6653 -5.9655 -1.1381 O.3 1 UNK -0.4451 19 O2 16.6275 -4.4880 0.2161 O.2 1 UNK -0.2265 20 N3 4.6652 -6.4985 1.6051 N.am 1 UNK -0.2829 21 O3 5.2361 -4.4105 1.0392 O.2 1 UNK -0.2526 22 C13 14.0597 -1.9526 2.1669 C.ar 1 UNK -0.0615 23 C14 11.9911 -1.5670 0.9691 C.ar 1 UNK -0.0615 24 C15 18.7462 -5.8823 -0.2005 C.3 1 UNK 0.1266 25 C16 3.2591 -6.1362 1.6313 C.3 1 UNK 0.0585 26 C17 5.1121 -7.8503 1.8877 C.3 1 UNK 0.0050 27 C18 12.7241 -1.5413 2.1582 C.ar 1 UNK -0.0617 28 C19 19.8365 -6.8723 -0.5904 C.ar 1 UNK 0.0464 29 C20 2.6815 -6.2303 0.2228 C.ar 1 UNK 0.0660 30 C21 20.1825 -7.9873 0.1694 C.ar 1 UNK 0.0412 31 S 20.7694 -6.7490 -1.9887 S.2 1 UNK -0.0770 32 N4 1.5676 -6.9451 -0.0637 N.ar 1 UNK -0.2471 33 C22 3.2243 -5.6033 -0.9004 C.ar 1 UNK 0.0002 34 N5 21.1915 -8.6481 -0.4489 N.ar 1 UNK -0.2553 35 C23 21.6510 -8.1460 -1.6211 C.ar 1 UNK 0.0650 36 C24 1.1889 -6.9067 -1.3608 C.ar 1 UNK 0.0812 37 S1 2.3076 -5.9181 -2.2666 S.2 1 UNK -0.0800 38 C25 -0.0330 -7.6285 -1.9164 C.3 1 UNK 0.0021 39 C26 -1.2998 -7.1288 -1.1971 C.3 1 UNK -0.0567 40 C27 0.1305 -9.1436 -1.6964 C.3 1 UNK -0.0567 41 C28 13.3761 -6.0058 0.9136 C.ar 1 UNK -0.0456 42 C29 13.4402 -7.1693 0.1413 C.ar 1 UNK -0.0585 43 C30 14.5513 -8.0121 0.2314 C.ar 1 UNK -0.0615 44 C31 15.5806 -7.7148 1.1281 C.ar 1 UNK -0.0617 45 C32 15.4867 -6.5879 1.9488 C.ar 1 UNK -0.0615 46 C33 14.3883 -5.7314 1.8368 C.ar 1 UNK -0.0585 47 C34 8.0346 -3.8484 1.9832 C.3 1 UNK 0.0145 48 C35 8.7692 -2.6161 1.4199 C.3 1 UNK -0.0296 49 N6 7.9420 -1.9622 0.3932 N.4 1 UNK 0.2385 50 C36 8.1437 -0.5031 0.4116 C.3 1 UNK -0.0078 51 C37 9.5363 -0.1398 -0.1449 C.3 1 UNK 0.0878 52 O4 9.7037 -0.6788 -1.4624 O.3 1 UNK -0.3693 53 C38 9.6091 -2.1077 -1.4315 C.3 1 UNK 0.0878 54 C39 8.2064 -2.5238 -0.9431 C.3 1 UNK -0.0078 55 H 11.3918 -6.3425 -0.7048 H 1 UNK 0.0501 56 H1 11.5992 -5.0831 1.6326 H 1 UNK 0.0331 57 H2 12.6437 -4.0390 0.6575 H 1 UNK 0.0331 58 H3 12.0191 -3.4944 -1.4419 H 1 UNK 0.0284 59 H4 11.1481 -4.6138 -2.4942 H 1 UNK 0.0284 60 H5 9.7150 -3.9571 -0.5662 H 1 UNK 0.1490 61 H6 13.3597 -4.7619 -3.2490 H 1 UNK 0.0284 62 H7 13.1762 -6.1540 -2.2002 H 1 UNK 0.0284 63 H8 14.1378 -4.8086 -0.3497 H 1 UNK 0.0502 64 H9 7.5232 -4.4521 -0.0047 H 1 UNK 0.0597 65 H10 14.0361 -2.6829 -2.3176 H 1 UNK 0.0331 66 H11 15.5697 -2.7858 -1.5212 H 1 UNK 0.0331 67 H12 15.6935 -5.8590 -2.4571 H 1 UNK 0.1523 68 H13 7.1509 -6.8347 1.4766 H 1 UNK 0.1510 69 H14 15.6420 -2.7125 0.9928 H 1 UNK 0.0620 70 H15 12.0642 -1.9913 -1.0992 H 1 UNK 0.0620 71 H16 14.6062 -1.9151 3.0415 H 1 UNK 0.0618 72 H17 11.0058 -1.2600 0.9635 H 1 UNK 0.0618 73 H18 18.3865 -6.1162 0.7797 H 1 UNK 0.0755 74 H19 19.1473 -4.8904 -0.2069 H 1 UNK 0.0755 75 H20 3.1560 -5.1343 1.9925 H 1 UNK 0.0530 76 H21 2.7311 -6.8056 2.2779 H 1 UNK 0.0530 77 H22 6.1786 -7.8961 1.8140 H 1 UNK 0.0429 78 H23 4.6764 -8.5251 1.1808 H 1 UNK 0.0429 79 H24 4.8108 -8.1262 2.8766 H 1 UNK 0.0429 80 H25 12.2787 -1.2182 3.0313 H 1 UNK 0.0618 81 H26 19.7415 -8.2655 1.0600 H 1 UNK 0.0839 82 H27 4.0774 -5.0227 -0.8903 H 1 UNK 0.0712 83 H28 22.4103 -8.5478 -2.1929 H 1 UNK 0.0907 84 H29 -0.1248 -7.4287 -2.9636 H 1 UNK 0.0364 85 H30 -1.2156 -7.3252 -0.1487 H 1 UNK 0.0236 86 H31 -2.1560 -7.6379 -1.5877 H 1 UNK 0.0236 87 H32 -1.4079 -6.0761 -1.3552 H 1 UNK 0.0236 88 H33 0.2223 -9.3441 -0.6494 H 1 UNK 0.0236 89 H34 1.0089 -9.4849 -2.2033 H 1 UNK 0.0236 90 H35 -0.7260 -9.6547 -2.0837 H 1 UNK 0.0236 91 H36 12.6649 -7.4065 -0.4971 H 1 UNK 0.0620 92 H37 14.6114 -8.8531 -0.3637 H 1 UNK 0.0618 93 H38 16.4095 -8.3270 1.1842 H 1 UNK 0.0618 94 H39 16.2286 -6.3881 2.6378 H 1 UNK 0.0618 95 H40 14.3246 -4.8945 2.4372 H 1 UNK 0.0620 96 H41 8.5979 -4.2537 2.7977 H 1 UNK 0.0340 97 H42 7.0640 -3.5512 2.3217 H 1 UNK 0.0340 98 H43 9.6963 -2.9249 0.9840 H 1 UNK 0.0815 99 H44 8.9543 -1.9241 2.2147 H 1 UNK 0.0815 100 H45 6.9630 -2.1461 0.6126 H 1 UNK 0.2035 101 H46 8.0644 -0.1499 1.4185 H 1 UNK 0.0837 102 H47 7.3968 -0.0440 -0.2018 H 1 UNK 0.0837 103 H48 10.2896 -0.5428 0.4993 H 1 UNK 0.0613 104 H49 9.6244 0.9255 -0.1918 H 1 UNK 0.0613 105 H50 10.3488 -2.4991 -0.7647 H 1 UNK 0.0613 106 H51 9.7720 -2.4956 -2.4153 H 1 UNK 0.0613 107 H52 7.4713 -2.1603 -1.6304 H 1 UNK 0.0837 108 H53 8.1602 -3.5913 -0.8870 H 1 UNK 0.0837 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 41 1 5 3 5 1 6 4 6 am 7 6 9 2 8 5 7 1 9 7 10 1 10 7 11 1 11 6 8 1 12 8 12 1 13 8 47 1 14 10 13 1 15 11 14 am 16 12 15 am 17 13 16 ar 18 13 17 ar 19 14 18 1 20 14 19 2 21 15 20 am 22 15 21 2 23 16 22 ar 24 17 23 ar 25 18 24 1 26 20 25 1 27 20 26 1 28 22 27 ar 29 23 27 ar 30 24 28 1 31 25 29 1 32 28 30 ar 33 28 31 ar 34 29 32 ar 35 29 33 ar 36 30 34 ar 37 31 35 ar 38 32 36 ar 39 33 37 ar 40 34 35 ar 41 36 37 ar 42 36 38 1 43 38 39 1 44 38 40 1 45 41 42 ar 46 41 46 ar 47 42 43 ar 48 43 44 ar 49 44 45 ar 50 45 46 ar 51 47 48 1 52 48 49 1 53 49 50 1 54 49 54 1 55 50 51 1 56 51 52 1 57 52 53 1 58 53 54 1 59 1 55 1 60 2 56 1 61 2 57 1 62 3 58 1 63 3 59 1 64 4 60 1 65 5 61 1 66 5 62 1 67 7 63 1 68 8 64 1 69 10 65 1 70 10 66 1 71 11 67 1 72 12 68 1 73 16 69 1 74 17 70 1 75 22 71 1 76 23 72 1 77 24 73 1 78 24 74 1 79 25 75 1 80 25 76 1 81 26 77 1 82 26 78 1 83 26 79 1 84 27 80 1 85 30 81 1 86 33 82 1 87 35 83 1 88 38 84 1 89 39 85 1 90 39 86 1 91 39 87 1 92 40 88 1 93 40 89 1 94 40 90 1 95 42 91 1 96 43 92 1 97 44 93 1 98 45 94 1 99 46 95 1 100 47 96 1 101 47 97 1 102 48 98 1 103 48 99 1 104 49 100 1 105 50 101 1 106 50 102 1 107 51 103 1 108 51 104 1 109 53 105 1 110 53 106 1 111 54 107 1 112 54 108 1