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0 0 0 0 6.3367 2.3784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9786 -1.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4426 0.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9433 -2.5659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6209 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8316 3.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4490 1.8335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2228 -2.3395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 0.0139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3367 -2.7602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 -2.2393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8847 -0.7117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4346 1.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8192 2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8011 4.4775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7925 -0.8628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4095 3.2128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1844 -0.8844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8364 3.5902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4207 -1.5926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4212 2.1225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4010 -3.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -0.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6139 -3.7703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4037 -2.2630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9720 0.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9356 5.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0687 -2.5619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6613 1.4015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8961 -0.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0100 4.5910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6182 -4.0678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -1.4736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 -3.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8983 4.7373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9498 5.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8134 -3.1633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8572 -5.1106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 0.4656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2256 1.1187 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5438 -4.2652 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 3.3662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8548 -4.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8845 -2.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6818 -3.6286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7984 -4.1687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1458 -1.1880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8109 -4.8668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8569 -3.0360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2777 -2.1980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8419 -3.4006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6865 0.1692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2351 -0.1047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8857 -3.2447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7676 -0.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4854 -2.4358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8001 -2.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1130 -1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4578 -1.8921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6728 0.7944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2376 -0.1753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1129 1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6778 0.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3351 -2.6864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -2.1291 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0131 2.0909 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1215 1.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0639 -0.3053 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8563 3.4927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2916 -3.4981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0629 -2.5957 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8447 1.1517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7281 0.7488 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4789 -3.9032 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8662 -2.7810 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2747 -0.0268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0880 0.0071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9939 -2.0579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2044 -3.1875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6349 -1.2535 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0062 -2.1814 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2912 0.8382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9663 -0.7328 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3842 2.1805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 0.6095 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 2 0 0 0 0 2 36 2 0 0 0 0 2 74 1 0 0 0 0 3 83 2 0 0 0 0 3 84 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 24 1 0 0 0 0 8 36 1 0 0 0 0 9 27 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 20 2 0 0 0 0 11 15 1 0 0 0 0 11 21 2 0 0 0 0 12 14 2 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 14 15 1 0 0 0 0 16 28 2 0 0 0 0 16 30 1 0 0 0 0 17 29 1 0 0 0 0 17 31 2 0 0 0 0 18 25 1 0 0 0 0 18 34 2 0 0 0 0 19 26 1 0 0 0 0 19 35 2 0 0 0 0 20 25 1 0 0 0 0 20 32 1 0 0 0 0 21 26 1 0 0 0 0 21 33 1 0 0 0 0 22 28 1 0 0 0 0 22 32 2 0 0 0 0 23 29 2 0 0 0 0 23 33 1 0 0 0 0 24 57 1 0 0 0 0 24 85 1 0 0 0 0 24 86 1 0 0 0 0 25 38 2 0 0 0 0 26 39 2 0 0 0 0 27 60 1 0 0 0 0 27 87 1 0 0 0 0 27 88 1 0 0 0 0 28 42 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1038.173213 > C81H22N2O > 1039.05418 > C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=NC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%19=C67)C=O)C=C2 > C1CC2=CC=C(CCCC3(C45C36C7=C8C9=C3C%10=C%11C%12=C%13C%14=C%15C%16=C%13C%13=C%17C%12=C%10C%10=C9C9=C7C7=C%12C%18=C%19C%20=C%21C(=C%16C%16=C%21C%18=C%18C%12%12C9(C%10=C%17C%18=C%16%13)C%12(C1)C=NC1=CC=NC=C1)C1=C%15C9=C%10C%14=C%11C%11=C%10C(=C4C8=C%113)C3=C5C(=C%20C1=C93)C%19=C67)C=O)C=C2 > 42.3 > 1038.173213 > 0 > 84 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 1 5 255 > 10 14 8 10 20 8 11 15 8 11 21 8 12 14 8 12 22 8 13 15 8 13 23 8 14 15 8 16 28 8 16 30 8 17 29 8 17 31 8 18 25 8 18 34 8 19 26 8 19 35 8 20 25 8 20 32 8 21 26 8 21 33 8 22 28 8 22 32 8 23 29 8 23 33 8 25 38 8 26 39 8 28 42 8 29 43 8 3 83 8 3 84 8 30 31 8 30 44 8 31 45 8 32 40 8 33 41 8 34 35 8 34 46 8 35 47 8 38 40 8 38 50 8 39 41 8 39 51 8 40 48 8 41 49 8 42 48 8 42 52 8 43 49 8 43 53 8 44 52 8 44 54 8 45 53 8 45 54 8 46 50 8 46 55 8 47 51 8 47 56 8 48 58 8 49 59 8 5 16 3 50 61 8 51 62 8 52 63 8 53 64 8 54 65 8 55 56 8 55 66 8 56 67 8 58 61 8 58 63 8 59 62 8 59 64 8 6 17 3 61 66 8 62 67 8 63 68 8 64 69 8 65 68 8 65 69 8 66 70 8 67 71 8 68 70 8 69 71 8 70 71 8 74 81 8 74 82 8 75 77 8 75 78 8 76 79 8 76 80 8 77 79 8 78 80 8 81 83 8 82 84 8 9 37 3 $$$$