@MOLECULE FDBD01435 88 91 0 0 0 SMALL USER_CHARGES @ATOM 1 C -16.9843 -3.4495 -0.7897 C.3 1 UNK -0.0653 2 C1 -16.3735 -2.0949 -1.1930 C.3 1 UNK -0.0559 3 C2 -14.9028 -2.0344 -0.7413 C.3 1 UNK -0.0532 4 C3 -14.3048 -0.6826 -1.1708 C.3 1 UNK -0.0500 5 C4 -12.8328 -0.6061 -0.7272 C.3 1 UNK -0.0184 6 C5 -12.2658 0.7763 -1.0972 C.3 1 UNK 0.0963 7 O -10.9171 0.8772 -0.6251 O.3 1 UNK -0.4295 8 C6 -10.3694 2.0585 -0.9230 C.2 1 UNK 0.5417 9 O1 -10.9438 2.9371 -1.5487 O.2 1 UNK -0.1977 10 N -9.1149 2.1394 -0.4367 N.am 1 UNK 0.0652 11 C7 -8.3251 3.1681 -0.5374 C.cat 1 UNK 0.3144 12 C8 -6.9433 3.1056 0.0705 C.ar 1 UNK 0.0636 13 C9 -6.0967 4.2139 -0.0146 C.ar 1 UNK -0.0453 14 C10 -4.8276 4.1710 0.5667 C.ar 1 UNK -0.0400 15 C11 -4.4013 3.0198 1.2354 C.ar 1 UNK 0.0276 16 C12 -5.2396 1.9031 1.2987 C.ar 1 UNK -0.0400 17 C13 -6.5099 1.9455 0.7190 C.ar 1 UNK -0.0453 18 N1 -3.1860 2.9766 1.8252 N.pl3 1 UNK -0.3330 19 C14 -2.3215 4.1426 1.8464 C.3 1 UNK 0.1125 20 C15 -0.8675 3.7226 1.6633 C.ar 1 UNK 0.2762 21 N2 -0.4372 2.4705 1.4096 N.ar 1 UNK -0.2991 22 C16 0.9072 2.5038 1.3408 C.ar 1 UNK 0.1166 23 C17 1.3152 3.8171 1.5482 C.ar 1 UNK 0.2325 24 N3 0.1992 4.5418 1.7348 N.ar 1 UNK -0.1798 25 C18 0.1534 5.9577 1.9813 C.3 1 UNK 0.1428 26 C19 2.6621 4.1780 1.5445 C.ar 1 UNK 0.0126 27 C20 3.5855 3.1479 1.3366 C.ar 1 UNK -0.0433 28 C21 3.1889 1.8200 1.1210 C.ar 1 UNK 0.0396 29 C22 1.8294 1.4826 1.1140 C.ar 1 UNK -0.0196 30 C23 4.2060 0.7161 0.9201 C.2 1 UNK 0.2520 31 O2 3.8376 -0.4173 1.1839 O.2 1 UNK -0.2696 32 N4 5.4706 0.9511 0.4939 N.am 1 UNK -0.2516 33 C24 6.4287 -0.1399 0.5150 C.3 1 UNK 0.0315 34 C25 6.5822 -0.7294 -0.9004 C.3 1 UNK 0.0611 35 C26 7.8157 -0.1771 -1.5550 C.2 1 UNK 0.3086 36 O3 8.8001 -0.8790 -1.7291 O.2 1 UNK -0.2508 37 O4 7.7392 1.1071 -1.9222 O.3 1 UNK -0.4649 38 C27 8.9557 1.5694 -2.5223 C.3 1 UNK 0.0896 39 C28 8.7912 3.0386 -2.9516 C.3 1 UNK -0.0306 40 C29 5.9078 2.2030 -0.0099 C.ar 1 UNK 0.1277 41 C30 5.1352 2.9134 -0.9330 C.ar 1 UNK -0.0213 42 C31 5.6011 4.1413 -1.4063 C.ar 1 UNK -0.0571 43 C32 6.8296 4.6258 -0.9514 C.ar 1 UNK -0.0435 44 C33 7.5692 3.8662 -0.0408 C.ar 1 UNK 0.0297 45 N5 7.1018 2.6795 0.4004 N.ar 1 UNK -0.2399 46 N6 -8.7016 4.2544 -1.1470 N.pl3 1 UNK -0.2476 47 H -18.0060 -3.4881 -1.1050 H 1 UNK 0.0230 48 H1 -16.9347 -3.5608 0.2733 H 1 UNK 0.0230 49 H2 -16.4366 -4.2410 -1.2571 H 1 UNK 0.0230 50 H3 -16.9221 -1.3040 -0.7256 H 1 UNK 0.0263 51 H4 -16.4226 -1.9863 -2.2563 H 1 UNK 0.0263 52 H5 -14.3538 -2.8314 -1.1977 H 1 UNK 0.0265 53 H6 -14.8457 -2.1346 0.3225 H 1 UNK 0.0265 54 H7 -14.8564 0.1123 -0.7139 H 1 UNK 0.0266 55 H8 -14.3608 -0.5909 -2.2354 H 1 UNK 0.0266 56 H9 -12.2692 -1.3688 -1.2228 H 1 UNK 0.0298 57 H10 -12.7675 -0.7508 0.3310 H 1 UNK 0.0298 58 H11 -12.8615 1.5402 -0.6428 H 1 UNK 0.0699 59 H12 -12.2833 0.8979 -2.1601 H 1 UNK 0.0699 60 H13 -6.4095 5.0649 -0.5075 H 1 UNK 0.0626 61 H14 -4.2035 4.9904 0.5025 H 1 UNK 0.0636 62 H15 -4.9194 1.0453 1.7748 H 1 UNK 0.0636 63 H16 -7.1281 1.1207 0.7695 H 1 UNK 0.0626 64 H17 -2.8821 2.1407 2.2473 H 1 UNK 0.1467 65 H18 -2.4288 4.6453 2.7849 H 1 UNK 0.0588 66 H19 -2.5991 4.7980 1.0474 H 1 UNK 0.0588 67 H20 -1.0045 1.6741 1.2951 H 1 UNK 0.1714 68 H21 -0.8648 6.2679 2.0911 H 1 UNK 0.0994 69 H22 0.5979 6.4775 1.1584 H 1 UNK 0.0994 70 H23 0.6930 6.1813 2.8778 H 1 UNK 0.0994 71 H24 2.9623 5.1549 1.6878 H 1 UNK 0.0684 72 H25 4.5927 3.3727 1.3421 H 1 UNK 0.0627 73 H26 1.5210 0.5121 0.9468 H 1 UNK 0.0648 74 H27 6.0836 -0.9025 1.1816 H 1 UNK 0.0474 75 H28 7.3762 0.2293 0.8479 H 1 UNK 0.0474 76 H29 5.7246 -0.4724 -1.4864 H 1 UNK 0.0393 77 H30 6.6678 -1.7937 -0.8306 H 1 UNK 0.0393 78 H31 9.1802 0.9704 -3.3800 H 1 UNK 0.0694 79 H32 9.7541 1.4924 -1.8141 H 1 UNK 0.0694 80 H33 7.9929 3.1160 -3.6599 H 1 UNK 0.0262 81 H34 9.6999 3.3832 -3.3993 H 1 UNK 0.0262 82 H35 8.5665 3.6377 -2.0940 H 1 UNK 0.0262 83 H36 4.2325 2.5353 -1.2603 H 1 UNK 0.0652 84 H37 5.0443 4.6847 -2.0844 H 1 UNK 0.0619 85 H38 7.1873 5.5349 -1.2841 H 1 UNK 0.0633 86 H39 8.4797 4.2154 0.2968 H 1 UNK 0.0830 87 H40 -9.5994 4.3082 -1.5474 H 1 UNK 0.2883 88 H41 -8.0887 5.0224 -1.2077 H 1 UNK 0.2883 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 1 8 8 9 2 9 8 10 1 10 10 11 2 11 11 12 1 12 11 46 1 13 12 13 ar 14 12 17 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 15 18 1 19 16 17 ar 20 18 19 1 21 19 20 1 22 20 21 ar 23 20 24 ar 24 21 22 ar 25 22 23 ar 26 22 29 ar 27 23 24 ar 28 23 26 ar 29 24 25 1 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 28 30 1 34 30 31 2 35 30 32 am 36 32 33 1 37 32 40 1 38 33 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 37 38 1 43 38 39 1 44 40 41 ar 45 40 45 ar 46 41 42 ar 47 42 43 ar 48 43 44 ar 49 44 45 ar 50 1 47 1 51 1 48 1 52 1 49 1 53 2 50 1 54 2 51 1 55 3 52 1 56 3 53 1 57 4 54 1 58 4 55 1 59 5 56 1 60 5 57 1 61 6 58 1 62 6 59 1 63 13 60 1 64 14 61 1 65 16 62 1 66 17 63 1 67 18 64 1 68 19 65 1 69 19 66 1 70 21 67 1 71 25 68 1 72 25 69 1 73 25 70 1 74 26 71 1 75 27 72 1 76 29 73 1 77 33 74 1 78 33 75 1 79 34 76 1 80 34 77 1 81 38 78 1 82 38 79 1 83 39 80 1 84 39 81 1 85 39 82 1 86 41 83 1 87 42 84 1 88 43 85 1 89 44 86 1 90 46 87 1 91 46 88 1