@MOLECULE 50314318 78 84 1 SMALL USER_CHARGES @ATOM 1 O1 1.9064 -1.3431 -0.1524 O.2 1 noname -0.2814 2 C1 1.3137 -0.2541 -0.3113 C.2 1 noname 0.1034 3 C2 0.1110 0.2790 0.3095 C.2 1 noname 0.0282 4 C3 1.6087 0.8735 -1.1717 C.2 1 noname 0.0581 5 C4 -0.2467 1.4699 -0.3519 C.2 1 noname 0.0458 6 C5 -0.6370 -0.1935 1.4135 C.2 1 noname 0.0207 7 O2 0.6306 1.7830 -1.3275 O.3 1 noname -0.1846 8 C6 2.8086 1.0049 -1.7551 C.2 1 noname 0.0299 9 C7 -1.3815 2.2504 -0.0116 C.2 1 noname -0.0014 10 C8 -1.7681 0.6178 1.7876 C.2 1 noname -0.0134 11 C9 3.3254 2.0396 -2.5326 C.2 1 noname -0.0168 12 C10 -2.1374 1.7879 1.0847 C.2 1 noname -0.0026 13 N1 -2.6176 0.4349 2.8297 N.3 1 noname -0.1269 14 C11 4.4769 2.0257 -3.3193 C.2 1 noname -0.0337 15 C12 2.8258 3.3461 -2.6371 C.2 1 noname -0.0980 16 C13 -2.4098 -0.4895 3.8600 C.2 1 noname 0.1208 17 C14 5.4216 1.0150 -3.7033 C.2 1 noname -0.0062 18 C15 4.6456 3.3273 -3.8086 C.2 1 noname 0.0770 19 N2 3.6308 4.1035 -3.4031 N.3 1 noname -0.0242 20 O3 -1.4020 -1.2288 3.8705 O.2 1 noname -0.2543 21 N3 -3.3811 -0.5595 4.8924 N.3 1 noname -0.1180 22 N4 5.2298 -0.3047 -3.3603 N.3 1 noname -0.1279 23 C16 6.5367 1.4008 -4.5174 C.2 1 noname -0.0626 24 N5 5.7176 3.6550 -4.5857 N.2 1 noname -0.2869 25 C17 3.4420 5.4641 -3.7213 C.3 1 noname -0.0597 26 C18 -3.2459 -1.4365 5.9411 C.2 1 noname 0.0128 27 C19 4.0148 -0.9828 -3.8127 C.3 1 noname 0.0038 28 C20 6.2594 -1.0429 -2.6479 C.3 1 noname 0.0038 29 C21 6.6746 2.7435 -4.9477 C.2 1 noname -0.0081 30 C22 -4.2716 -1.4633 6.9468 C.2 1 noname 0.0221 31 C23 -2.1366 -2.3476 6.1144 C.2 1 noname -0.0159 32 C24 4.1407 -2.5176 -4.0541 C.3 1 noname -0.0288 33 C25 6.7186 -2.2815 -3.4811 C.3 1 noname -0.0288 34 N6 -4.1048 -2.3524 7.9812 N.2 1 noname -0.2473 35 C26 -1.9735 -3.2587 7.1818 C.2 1 noname -0.0194 36 C27 5.6084 -2.9218 -4.3895 C.3 1 noname 0.0353 37 C28 -3.0363 -3.2107 8.1221 C.2 1 noname -0.0041 38 C29 5.7050 -4.4685 -4.3712 C.2 1 noname 0.0448 39 O4 4.8025 -5.1523 -3.8416 O.2 1 noname -0.2940 40 N7 6.8858 -5.1304 -4.9919 N.3 1 noname -0.0659 41 C30 7.3727 -6.3859 -4.3200 C.3 1 noname 0.0294 42 C31 7.3940 -4.6457 -6.3248 C.3 1 noname 0.0294 43 C32 8.1726 -7.3223 -5.2793 C.3 1 noname 0.0600 44 C33 8.0464 -5.7847 -7.1519 C.3 1 noname 0.0600 45 O5 8.9028 -6.5797 -6.2953 O.3 1 noname -0.3786 46 H1 -0.3634 -1.1108 1.9349 H 1 noname 0.0648 47 H2 3.4567 0.1480 -1.5710 H 1 noname 0.0658 48 H3 -1.6562 3.1516 -0.5599 H 1 noname 0.0651 49 H4 -3.0222 2.3443 1.3942 H 1 noname 0.0640 50 H5 -3.4445 1.0147 2.8390 H 1 noname 0.1385 51 H6 1.9157 3.7292 -2.1756 H 1 noname 0.0798 52 H7 -4.1970 0.0356 4.8803 H 1 noname 0.1385 53 H8 7.2866 0.6667 -4.8119 H 1 noname 0.0655 54 H9 3.3615 6.0444 -2.8021 H 1 noname 0.0436 55 H10 4.2908 5.8222 -4.3038 H 1 noname 0.0436 56 H11 2.5277 5.5775 -4.3038 H 1 noname 0.0436 57 H12 3.3153 -0.8532 -2.9868 H 1 noname 0.0435 58 H13 3.8036 -0.5307 -4.7818 H 1 noname 0.0435 59 H14 7.1047 -0.3586 -2.5742 H 1 noname 0.0435 60 H15 5.7753 -1.4106 -1.7431 H 1 noname 0.0435 61 H16 7.5159 3.0749 -5.5564 H 1 noname 0.0840 62 H17 -5.1547 -0.8248 6.9256 H 1 noname 0.0856 63 H18 -1.3443 -2.3476 5.3658 H 1 noname 0.0640 64 H19 3.8986 -2.9985 -3.1063 H 1 noname 0.0287 65 H20 3.5504 -2.7380 -4.9435 H 1 noname 0.0287 66 H21 7.4788 -1.9053 -4.1657 H 1 noname 0.0287 67 H22 6.9760 -3.0457 -2.7476 H 1 noname 0.0287 68 H23 -1.1179 -3.9281 7.2705 H 1 noname 0.0639 69 H24 5.8138 -2.5261 -5.3842 H 1 noname 0.0398 70 H25 -3.0317 -3.8644 8.9943 H 1 noname 0.0839 71 H26 8.0725 -6.0501 -3.5549 H 1 noname 0.0459 72 H27 6.4710 -6.9275 -4.0340 H 1 noname 0.0459 73 H28 6.5111 -4.3231 -6.8766 H 1 noname 0.0459 74 H29 8.1848 -3.9313 -6.0960 H 1 noname 0.0459 75 H30 8.9428 -7.8161 -4.6867 H 1 noname 0.0580 76 H31 7.4476 -7.9170 -5.8351 H 1 noname 0.0580 77 H32 7.2540 -6.4581 -7.4784 H 1 noname 0.0580 78 H33 8.7104 -5.3281 -7.8858 H 1 noname 0.0580 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 41 43 1 49 42 44 1 50 43 45 1 51 44 45 1 52 6 46 1 53 8 47 1 54 9 48 1 55 12 49 1 56 13 50 1 57 15 51 1 58 21 52 1 59 23 53 1 60 25 54 1 61 25 55 1 62 25 56 1 63 27 57 1 64 27 58 1 65 28 59 1 66 28 60 1 67 29 61 1 68 30 62 1 69 31 63 1 70 32 64 1 71 32 65 1 72 33 66 1 73 33 67 1 74 35 68 1 75 36 69 1 76 37 70 1 77 41 71 1 78 41 72 1 79 42 73 1 80 42 74 1 81 43 75 1 82 43 76 1 83 44 77 1 84 44 78 1 @SUBSTRUCTURE 1 noname 1