@MOLECULE 174752 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 3.1948 2.8393 -2.6855 O.2 1 noname -0.2753 2 C1 4.2990 2.3966 -2.3017 C.2 1 noname 0.0952 3 N1 4.4497 1.9758 -1.0384 N.3 1 noname -0.0843 4 C2 5.3706 2.3409 -3.1853 C.2 1 noname -0.0103 5 C3 3.4166 2.0295 -0.1866 C.2 1 noname 0.1070 6 C4 5.2143 2.7774 -4.4956 C.2 1 noname -0.0119 7 C5 6.5984 1.8486 -2.7585 C.2 1 noname -0.0119 8 N2 3.5425 1.6097 1.0977 N.2 1 noname -0.1952 9 N3 2.2069 2.5059 -0.5780 N.2 1 noname -0.2022 10 C6 6.2859 2.7217 -5.3792 C.2 1 noname -0.0454 11 C7 7.6700 1.7929 -3.6421 C.2 1 noname -0.0454 12 C8 2.5078 1.6449 1.9865 C.2 1 noname 0.0612 13 C9 1.1055 2.5947 0.2446 C.2 1 noname 0.0672 14 C10 7.5137 2.2294 -4.9524 C.2 1 noname -0.0382 15 N4 2.7019 1.1846 3.2629 N.2 1 noname -0.2032 16 C11 1.2174 2.1569 1.5971 C.2 1 noname 0.0144 17 N5 -0.0128 3.1821 -0.3056 N.3 1 noname -0.0845 18 C12 1.7161 1.1949 4.2186 C.2 1 noname 0.0302 19 C13 0.1939 2.1893 2.5870 C.2 1 noname -0.0081 20 C14 -1.1351 2.3999 -0.7930 C.3 1 noname 0.0365 21 C15 0.0010 4.6141 -0.4368 C.3 1 noname 0.0284 22 C16 1.9775 0.7043 5.4926 C.2 1 noname -0.0382 23 C17 0.4333 1.7055 3.9057 C.2 1 noname -0.0093 24 C18 -1.6649 2.9318 -2.1707 C.3 1 noname 0.0625 25 C19 -2.2664 2.4349 0.2364 C.3 1 noname -0.0469 26 C20 -0.1540 4.9836 -1.9378 C.3 1 noname 0.0599 27 C21 2.9104 -0.3110 5.6685 C.2 1 noname -0.0113 28 C22 1.3060 1.2291 6.5907 C.2 1 noname -0.0221 29 O2 -0.9223 4.0399 -2.7679 O.3 1 noname -0.3783 30 C23 3.1718 -0.8016 6.9425 C.2 1 noname -0.0052 31 C24 1.5674 0.7385 7.8647 C.2 1 noname -0.0188 32 C25 2.5003 -0.2768 8.0406 C.2 1 noname 0.0214 33 C26 4.1516 -1.8680 7.1272 C.3 1 noname 0.0708 34 O3 2.7542 -0.7533 9.2780 O.3 1 noname -0.2736 35 O4 5.1918 -1.4126 7.9799 O.3 1 noname -0.3914 36 C27 1.8772 -1.8345 9.5580 C.3 1 noname 0.0423 37 H1 5.3418 1.6181 -0.7283 H 1 noname 0.1406 38 H2 4.2515 3.1635 -4.8303 H 1 noname 0.0630 39 H3 6.7210 1.5063 -1.7309 H 1 noname 0.0630 40 H4 6.1633 3.0641 -6.4068 H 1 noname 0.0622 41 H5 8.6328 1.4068 -3.3074 H 1 noname 0.0622 42 H6 8.3540 2.1857 -5.6453 H 1 noname 0.0622 43 H7 -0.7870 2.5901 2.3315 H 1 noname 0.0632 44 H8 -0.7325 1.3923 -0.8969 H 1 noname 0.0492 45 H9 -0.8844 4.9649 0.0933 H 1 noname 0.0459 46 H10 0.9922 4.9282 -0.1096 H 1 noname 0.0459 47 H11 -0.3513 1.7256 4.6621 H 1 noname 0.0645 48 H12 -1.5428 2.1201 -2.8878 H 1 noname 0.0582 49 H13 -2.6538 3.3510 -1.9852 H 1 noname 0.0582 50 H14 -1.8440 2.4218 1.2412 H 1 noname 0.0247 51 H15 -2.8531 3.3434 0.1008 H 1 noname 0.0247 52 H16 -2.9081 1.5643 0.1008 H 1 noname 0.0247 53 H17 -0.7382 5.9034 -1.9687 H 1 noname 0.0580 54 H18 0.8485 4.9601 -2.3649 H 1 noname 0.0580 55 H19 3.4369 -0.7225 4.8074 H 1 noname 0.0634 56 H20 0.5745 2.0253 6.4528 H 1 noname 0.0630 57 H21 1.0408 1.1500 8.7259 H 1 noname 0.0650 58 H22 3.6521 -2.6775 7.6596 H 1 noname 0.0615 59 H23 4.6116 -2.0561 6.1571 H 1 noname 0.0615 60 H24 4.9283 -1.5280 8.8958 H 1 noname 0.2105 61 H25 1.7805 -1.9538 10.6371 H 1 noname 0.0535 62 H26 0.8978 -1.6292 9.1259 H 1 noname 0.0535 63 H27 2.2802 -2.7505 9.1259 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 2 11 8 12 1 12 9 13 2 13 10 14 2 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 13 16 1 19 15 18 1 20 16 19 2 21 20 17 1 22 17 21 1 23 18 22 1 24 18 23 2 25 19 23 1 26 20 24 1 27 20 25 1 28 21 26 1 29 22 27 2 30 22 28 1 31 24 29 1 32 26 29 1 33 27 30 1 34 28 31 2 35 30 32 2 36 30 33 1 37 31 32 1 38 32 34 1 39 33 35 1 40 34 36 1 41 3 37 1 42 6 38 1 43 7 39 1 44 10 40 1 45 11 41 1 46 14 42 1 47 19 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 25 52 1 57 26 53 1 58 26 54 1 59 27 55 1 60 28 56 1 61 31 57 1 62 33 58 1 63 33 59 1 64 35 60 1 65 36 61 1 66 36 62 1 67 36 63 1 @SUBSTRUCTURE 1 noname 1