@MOLECULE 50314339 81 87 1 SMALL USER_CHARGES @ATOM 1 O1 1.8972 -1.3184 -0.0230 O.2 1 noname -0.2814 2 C1 1.3074 -0.2396 -0.2485 C.2 1 noname 0.1034 3 C2 0.1128 0.3367 0.3269 C.2 1 noname 0.0282 4 C3 1.5978 0.8322 -1.1658 C.2 1 noname 0.0581 5 C4 -0.2358 1.5201 -0.3413 C.2 1 noname 0.0458 6 C5 -0.6515 -0.1388 1.4128 C.2 1 noname 0.0207 7 O2 0.6581 1.7915 -1.3124 O.3 1 noname -0.1846 8 C6 2.7731 0.8688 -1.7972 C.2 1 noname 0.0299 9 C7 -1.3784 2.3021 -0.0251 C.2 1 noname -0.0014 10 C8 -1.7942 0.6503 1.7804 C.2 1 noname -0.0134 11 C9 3.2871 1.8795 -2.5987 C.2 1 noname -0.0168 12 C10 -2.1579 1.8258 1.0634 C.2 1 noname -0.0026 13 N1 -2.6188 0.3989 2.8147 N.3 1 noname -0.1269 14 C11 4.4404 1.8600 -3.3758 C.2 1 noname -0.0337 15 C12 2.7871 3.1890 -2.6833 C.2 1 noname -0.0980 16 C13 -2.2584 -0.3610 3.9492 C.2 1 noname 0.1208 17 C14 5.4135 0.8688 -3.7656 C.2 1 noname -0.0062 18 C15 4.6066 3.1814 -3.8194 C.2 1 noname 0.0770 19 N2 3.5958 3.9611 -3.4193 N.3 1 noname -0.0242 20 O3 -1.1155 -0.8555 4.0570 O.2 1 noname -0.2543 21 N3 -3.2285 -0.5446 4.9573 N.3 1 noname -0.1180 22 N4 5.2967 -0.4715 -3.4483 N.3 1 noname -0.1279 23 C16 6.5269 1.3062 -4.5549 C.2 1 noname -0.0626 24 N5 5.6900 3.5483 -4.5545 N.2 1 noname -0.2869 25 C17 3.4173 5.3282 -3.7150 C.3 1 noname -0.0597 26 C18 -2.9331 -1.2613 6.0996 C.2 1 noname 0.0128 27 C19 4.0882 -1.1927 -3.8366 C.3 1 noname 0.0038 28 C20 6.4039 -1.1930 -2.8336 C.3 1 noname 0.0038 29 C21 6.6606 2.6621 -4.9325 C.2 1 noname -0.0081 30 C22 -3.9481 -1.4244 7.0758 C.2 1 noname 0.0221 31 C23 -1.6220 -1.8541 6.3398 C.2 1 noname -0.0159 32 C24 4.2730 -2.6962 -4.2040 C.3 1 noname -0.0288 33 C25 6.8975 -2.2914 -3.8171 C.3 1 noname -0.0288 34 N6 -3.6157 -2.1421 8.1960 N.2 1 noname -0.2473 35 C26 -1.2941 -2.5900 7.4969 C.2 1 noname -0.0194 36 C27 5.7476 -3.0661 -4.5503 C.3 1 noname 0.0353 37 C28 -2.3666 -2.7078 8.4263 C.2 1 noname -0.0041 38 C29 5.9474 -4.5526 -4.2166 C.2 1 noname 0.0443 39 O4 5.5310 -5.0455 -3.1460 O.2 1 noname -0.2941 40 N7 6.6627 -5.3797 -5.2328 N.3 1 noname -0.0673 41 C30 7.0106 -6.6782 -4.6374 C.3 1 noname 0.0322 42 C31 7.9714 -4.8944 -5.7406 C.3 1 noname 0.0084 43 C32 8.4162 -6.5375 -4.0409 C.3 1 noname 0.0716 44 C33 9.1117 -5.5032 -4.9158 C.3 1 noname -0.0121 45 O5 9.0994 -7.7736 -4.0906 O.3 1 noname -0.3799 46 C34 10.3967 -7.6201 -3.5339 C.3 1 noname 0.0360 47 H1 -0.3770 -1.0561 1.9338 H 1 noname 0.0648 48 H2 3.3791 -0.0237 -1.6414 H 1 noname 0.0658 49 H3 -1.6388 3.2041 -0.5787 H 1 noname 0.0651 50 H4 -3.0540 2.3739 1.3545 H 1 noname 0.0640 51 H5 -3.5442 0.7961 2.7365 H 1 noname 0.1385 52 H6 1.8712 3.5651 -2.2274 H 1 noname 0.0798 53 H7 -4.1549 -0.1544 4.8590 H 1 noname 0.1385 54 H8 7.2872 0.5934 -4.8743 H 1 noname 0.0655 55 H9 3.3433 5.8941 -2.7864 H 1 noname 0.0436 56 H10 4.2677 5.6888 -4.2936 H 1 noname 0.0436 57 H11 2.5027 5.4583 -4.2936 H 1 noname 0.0436 58 H12 3.4656 -1.1642 -2.9424 H 1 noname 0.0435 59 H13 3.7604 -0.6875 -4.7452 H 1 noname 0.0435 60 H14 7.2045 -0.4627 -2.7155 H 1 noname 0.0435 61 H15 5.9850 -1.6888 -1.9580 H 1 noname 0.0435 62 H16 7.5094 3.0232 -5.5133 H 1 noname 0.0840 63 H17 -4.9512 -1.0115 6.9685 H 1 noname 0.0856 64 H18 -0.8293 -1.7388 5.6005 H 1 noname 0.0640 65 H19 4.0262 -3.2578 -3.3030 H 1 noname 0.0287 66 H20 3.7011 -2.8541 -5.1184 H 1 noname 0.0287 67 H21 7.4448 -1.7614 -4.5966 H 1 noname 0.0287 68 H22 7.4078 -3.0297 -3.1986 H 1 noname 0.0287 69 H23 -0.3077 -3.0253 7.6572 H 1 noname 0.0639 70 H24 5.8410 -2.8108 -5.6059 H 1 noname 0.0398 71 H25 -2.2249 -3.2566 9.3573 H 1 noname 0.0839 72 H26 6.3119 -6.8416 -3.8169 H 1 noname 0.0462 73 H27 7.0637 -7.3930 -5.4586 H 1 noname 0.0462 74 H28 8.0646 -5.2817 -6.7552 H 1 noname 0.0436 75 H29 7.9842 -3.8188 -5.5644 H 1 noname 0.0436 76 H30 8.4350 -6.2981 -2.9777 H 1 noname 0.0617 77 H31 9.7758 -6.0344 -5.5977 H 1 noname 0.0307 78 H32 9.5090 -4.7260 -4.2630 H 1 noname 0.0307 79 H33 10.3285 -7.6282 -2.4461 H 1 noname 0.0529 80 H34 11.0332 -8.4410 -3.8642 H 1 noname 0.0529 81 H35 10.8241 -6.6733 -3.8642 H 1 noname 0.0529 @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 43 41 1 49 42 44 1 50 43 45 1 51 43 44 1 52 45 46 1 53 6 47 1 54 8 48 1 55 9 49 1 56 12 50 1 57 13 51 1 58 15 52 1 59 21 53 1 60 23 54 1 61 25 55 1 62 25 56 1 63 25 57 1 64 27 58 1 65 27 59 1 66 28 60 1 67 28 61 1 68 29 62 1 69 30 63 1 70 31 64 1 71 32 65 1 72 32 66 1 73 33 67 1 74 33 68 1 75 35 69 1 76 36 70 1 77 37 71 1 78 41 72 1 79 41 73 1 80 42 74 1 81 42 75 1 82 43 76 1 83 44 77 1 84 44 78 1 85 46 79 1 86 46 80 1 87 46 81 1 @SUBSTRUCTURE 1 noname 1