@MOLECULE 91936882 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 1.3492 3.6086 8.8038 S 1 noname -0.0644 2 O1 -11.5715 3.6380 3.1989 O.2 1 noname -0.2689 3 O2 1.6188 2.7239 10.2388 O.3 1 noname -0.1417 4 O3 -13.5538 5.3385 2.7594 O.2 1 noname -0.2908 5 O4 2.1445 4.9975 8.8863 O.2 1 noname -0.1623 6 O5 1.8624 2.7639 7.5449 O.2 1 noname -0.1623 7 N1 -10.6138 3.6973 5.3295 N.3 1 noname -0.0961 8 N2 -2.7738 5.2947 8.3488 N.3 1 noname -0.1289 9 N3 -0.3794 3.9533 8.6674 N.3 1 noname 0.0418 10 N4 -9.4904 3.9145 7.4808 N.2 1 noname -0.1971 11 N5 -9.5879 5.8485 8.7967 N.2 1 noname -0.2242 12 N6 -8.0722 4.1284 9.1962 N.3 1 noname 0.0514 13 N7 -5.9064 4.0930 9.7744 N.2 1 noname -0.2542 14 C1 -10.0021 2.3411 5.1827 C.3 1 noname 0.0240 15 C2 -8.7425 2.2702 4.2801 C.3 1 noname -0.0366 16 C3 -10.8668 1.1604 4.6595 C.3 1 noname -0.0366 17 C4 -9.8549 0.0440 4.3327 C.3 1 noname -0.0517 18 C5 -8.5158 0.7575 4.0251 C.3 1 noname -0.0517 19 C6 -10.3123 4.4091 6.5382 C.2 1 noname 0.0628 20 C7 -11.3939 4.2644 4.2741 C.2 1 noname 0.1265 21 C8 -10.8295 5.7174 6.7031 C.2 1 noname 0.0196 22 C9 -11.9361 5.5713 4.4543 C.2 1 noname 0.1078 23 C10 -11.6571 6.2848 5.6708 C.2 1 noname 0.0400 24 C11 -2.1284 5.0089 7.0921 C.3 1 noname 0.0174 25 C12 -1.9665 5.8177 9.4151 C.3 1 noname 0.0174 26 C13 -0.7271 4.3586 7.2724 C.3 1 noname 0.0316 27 C14 -0.8548 4.8149 9.7962 C.3 1 noname 0.0316 28 C15 -10.4487 6.3890 7.9043 C.2 1 noname 0.0301 29 C16 -4.1155 5.1008 8.5284 C.2 1 noname -0.0214 30 C17 -12.1756 7.6482 5.9867 C.3 1 noname -0.0381 31 C18 -12.7589 6.0904 3.3732 C.2 1 noname 0.1331 32 C19 -9.1121 4.6180 8.5508 C.2 1 noname 0.0933 33 C20 -5.0679 5.6640 7.6484 C.2 1 noname -0.0465 34 C21 -4.5901 4.3218 9.6078 C.2 1 noname -0.0121 35 C22 -6.8306 4.5899 8.9345 C.2 1 noname -0.0052 36 C23 -12.7178 7.4446 2.7949 C.3 1 noname -0.0008 37 C24 -6.4359 5.4237 7.8516 C.2 1 noname -0.0238 38 H1 -9.6642 1.9652 6.1603 H 1 noname 0.0477 39 H2 -8.9172 2.7903 3.3351 H 1 noname 0.0283 40 H3 -7.8682 2.7190 4.7661 H 1 noname 0.0283 41 H4 -11.3901 1.3837 3.7335 H 1 noname 0.0283 42 H5 -11.6020 0.8565 5.4095 H 1 noname 0.0283 43 H6 -8.2019 0.5831 2.9936 H 1 noname 0.0267 44 H7 -7.7355 0.3739 4.6872 H 1 noname 0.0267 45 H8 -10.1969 -0.5452 3.4795 H 1 noname 0.0267 46 H9 -9.7589 -0.6197 5.1938 H 1 noname 0.0267 47 H10 -2.5423 6.0711 10.3115 H 1 noname 0.0448 48 H11 -2.7453 4.3606 6.4590 H 1 noname 0.0448 49 H12 -2.0102 5.9564 6.5576 H 1 noname 0.0448 50 H13 -1.5132 6.7500 9.0693 H 1 noname 0.0448 51 H14 -0.6835 3.4619 6.6476 H 1 noname 0.0459 52 H15 0.0201 5.0590 6.8900 H 1 noname 0.0459 53 H16 -1.2254 4.1443 10.5769 H 1 noname 0.0459 54 H17 -0.0526 5.4075 10.2414 H 1 noname 0.0459 55 H18 -10.7772 7.3267 8.1512 H 1 noname 0.0848 56 H19 -12.6408 7.6367 6.9761 H 1 noname 0.0280 57 H20 -12.9341 8.0528 5.3333 H 1 noname 0.0280 58 H21 -11.3358 8.3442 6.0276 H 1 noname 0.0280 59 H22 -4.7734 6.2359 6.8480 H 1 noname 0.0641 60 H23 -8.1891 3.2930 9.6686 H 1 noname 0.1388 61 H24 -3.9566 3.8873 10.2731 H 1 noname 0.0857 62 H25 -13.4738 8.0981 3.2310 H 1 noname 0.0313 63 H26 -12.8680 7.3841 1.7170 H 1 noname 0.0313 64 H27 -11.7632 7.9043 3.0510 H 1 noname 0.0313 65 H28 -7.1136 5.8347 7.1995 H 1 noname 0.0656 66 H29 2.5788 2.7041 10.4349 H 1 noname 0.2398 @BOND 1 1 3 1 2 1 5 2 3 1 6 2 4 1 9 1 5 2 20 2 6 3 66 1 7 4 31 2 8 7 14 1 9 7 19 1 10 7 20 1 11 8 24 1 12 8 25 1 13 8 29 1 14 9 26 1 15 9 27 1 16 10 19 2 17 10 32 1 18 11 28 1 19 11 32 2 20 12 32 1 21 12 35 1 22 12 60 1 23 13 34 1 24 13 35 2 25 14 15 1 26 14 16 1 27 14 38 1 28 15 18 1 29 15 39 1 30 15 40 1 31 16 17 1 32 16 41 1 33 16 42 1 34 17 18 1 35 17 45 1 36 17 46 1 37 18 43 1 38 18 44 1 39 19 21 1 40 20 22 1 41 21 23 1 42 21 28 2 43 22 23 2 44 22 31 1 45 23 30 1 46 24 26 1 47 24 48 1 48 24 49 1 49 25 27 1 50 25 47 1 51 25 50 1 52 26 51 1 53 26 52 1 54 27 53 1 55 27 54 1 56 28 55 1 57 29 33 1 58 29 34 2 59 30 56 1 60 30 57 1 61 30 58 1 62 31 36 1 63 33 37 2 64 33 59 1 65 34 61 1 66 35 37 1 67 36 62 1 68 36 63 1 69 36 64 1 70 37 65 1 @SUBSTRUCTURE 1 noname 1