@MOLECULE 50315913 65 70 1 SMALL USER_CHARGES @ATOM 1 S1 1.9592 0.5913 -0.1755 S.3 1 noname -0.2001 2 C1 0.2484 0.2782 -0.0140 C.2 1 noname -0.0051 3 C2 1.9099 2.2734 0.3797 C.2 1 noname 0.0570 4 C3 -0.6211 -0.8278 -0.2556 C.2 1 noname 0.0739 5 C4 -0.2975 1.4659 0.4956 C.2 1 noname 0.0863 6 C5 2.9930 3.1836 0.4692 C.2 1 noname -0.0185 7 C6 0.5762 2.5354 0.7169 C.2 1 noname 0.0382 8 N1 -1.9365 -0.6251 0.0150 N.2 1 noname -0.2281 9 N2 -0.2904 -2.0913 -0.6562 N.3 1 noname -0.0828 10 N3 -1.6118 1.5604 0.7504 N.2 1 noname -0.2376 11 C7 4.0036 3.1150 -0.5271 C.2 1 noname 0.0066 12 C8 3.1514 4.1270 1.5470 C.2 1 noname -0.0194 13 C9 -2.4725 0.5269 0.5205 C.2 1 noname 0.0817 14 C10 -0.1982 -2.4306 -2.0678 C.3 1 noname 0.0282 15 C11 -0.2886 -3.1092 0.3746 C.3 1 noname 0.0282 16 C12 5.1831 3.8938 -0.3799 C.2 1 noname -0.0038 17 C13 4.2873 4.9772 1.6589 C.2 1 noname -0.0388 18 C14 -3.8548 0.6489 0.8230 C.2 1 noname 0.0076 19 C15 -0.8317 -3.8286 -2.3953 C.3 1 noname 0.0599 20 C16 -1.3643 -4.1950 0.0390 C.3 1 noname 0.0599 21 C17 6.3752 3.7081 -1.1964 C.2 1 noname 0.0160 22 C18 5.3043 4.8328 0.6743 C.2 1 noname -0.0084 23 C19 -4.4155 1.8371 1.3806 C.2 1 noname 0.0471 24 C20 -4.7821 -0.4126 0.6021 C.2 1 noname 0.0471 25 O1 -1.7653 -4.2783 -1.3672 O.3 1 noname -0.3786 26 O2 7.1650 4.6564 -1.3947 O.2 1 noname -0.2948 27 N4 6.6333 2.3779 -1.7857 N.3 1 noname -0.0661 28 N5 -5.7492 1.9343 1.6722 N.2 1 noname -0.2252 29 N6 -6.1096 -0.2771 0.9068 N.2 1 noname -0.2252 30 C21 7.7140 2.3372 -2.7581 C.3 1 noname 0.0189 31 C22 6.2386 1.0552 -1.2785 C.3 1 noname 0.0189 32 C23 -6.5986 0.8866 1.4384 C.2 1 noname 0.0970 33 C24 6.9814 1.9040 -4.0629 C.3 1 noname 0.0113 34 C25 5.4477 0.4892 -2.5090 C.3 1 noname 0.0113 35 N7 -7.9021 0.9990 1.7281 N.3 1 noname -0.0784 36 N8 5.9459 0.8356 -3.8856 N.3 1 noname -0.3037 37 C26 4.8077 1.1099 -4.7611 C.3 1 noname -0.0132 38 H1 0.2452 3.4932 1.1186 H 1 noname 0.0660 39 H2 3.8753 2.4705 -1.3967 H 1 noname 0.0637 40 H3 2.3777 4.2007 2.3113 H 1 noname 0.0629 41 H4 -0.7969 -1.6731 -2.5735 H 1 noname 0.0459 42 H5 0.8714 -2.5014 -2.2654 H 1 noname 0.0459 43 H6 0.6940 -3.5776 0.3176 H 1 noname 0.0459 44 H7 -0.5967 -2.5984 1.2869 H 1 noname 0.0459 45 H8 4.3746 5.7071 2.4637 H 1 noname 0.0623 46 H9 -1.4421 -3.7086 -3.2903 H 1 noname 0.0580 47 H10 -0.0268 -4.5634 -2.3790 H 1 noname 0.0580 48 H11 -0.9069 -5.1633 0.2423 H 1 noname 0.0580 49 H12 -2.2771 -3.9036 0.5585 H 1 noname 0.0580 50 H13 6.1969 5.4561 0.7289 H 1 noname 0.0630 51 H14 -3.7975 2.7095 1.5932 H 1 noname 0.0848 52 H15 -4.4630 -1.3669 0.1830 H 1 noname 0.0848 53 H16 8.0812 3.3568 -2.8746 H 1 noname 0.0449 54 H17 8.3955 1.5445 -2.4494 H 1 noname 0.0449 55 H18 7.1481 0.4726 -1.1323 H 1 noname 0.0449 56 H19 5.5521 1.2119 -0.4465 H 1 noname 0.0449 57 H20 6.4251 2.7764 -4.4059 H 1 noname 0.0443 58 H21 7.7388 1.4538 -4.7045 H 1 noname 0.0443 59 H22 5.5503 -0.5946 -2.4551 H 1 noname 0.0443 60 H23 4.4591 0.9460 -2.4625 H 1 noname 0.0443 61 H24 -8.3182 1.9128 1.8373 H 1 noname 0.1273 62 H25 -8.4685 0.1699 1.8373 H 1 noname 0.1273 63 H26 3.9265 1.3223 -4.1556 H 1 noname 0.0394 64 H27 5.0325 1.9712 -5.3902 H 1 noname 0.0394 65 H28 4.6154 0.2408 -5.3902 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 9 1 9 5 10 2 10 5 7 1 11 6 11 2 12 6 12 1 13 8 13 2 14 9 14 1 15 9 15 1 16 10 13 1 17 11 16 1 18 12 17 2 19 13 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 16 22 2 24 17 22 1 25 18 23 2 26 18 24 1 27 19 25 1 28 20 25 1 29 21 26 2 30 21 27 1 31 23 28 1 32 24 29 2 33 27 30 1 34 27 31 1 35 28 32 2 36 29 32 1 37 30 33 1 38 31 34 1 39 32 35 1 40 33 36 1 41 34 36 1 42 36 37 1 43 7 38 1 44 11 39 1 45 12 40 1 46 14 41 1 47 14 42 1 48 15 43 1 49 15 44 1 50 17 45 1 51 19 46 1 52 19 47 1 53 20 48 1 54 20 49 1 55 22 50 1 56 23 51 1 57 24 52 1 58 30 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 33 57 1 63 33 58 1 64 34 59 1 65 34 60 1 66 35 61 1 67 35 62 1 68 37 63 1 69 37 64 1 70 37 65 1 @SUBSTRUCTURE 1 noname 1