@MOLECULE 50396813 60 63 1 SMALL USER_CHARGES @ATOM 1 S1 7.5541 0.3263 0.3434 S 1 noname -0.0613 2 O1 8.5453 1.5556 0.5292 O.2 1 noname -0.1932 3 O2 8.1701 -0.9617 1.0433 O.2 1 noname -0.1932 4 N1 6.0263 0.7019 1.0677 N.3 1 noname 0.0110 5 C1 7.3224 0.0023 -1.4120 C.3 1 noname 0.0604 6 C2 5.2486 1.6069 0.1552 C.3 1 noname 0.0290 7 C3 6.2268 1.0286 2.5127 C.3 1 noname 0.0290 8 C4 5.0284 3.0401 0.7036 C.3 1 noname 0.0128 9 C5 5.0807 1.9079 3.0619 C.3 1 noname 0.0128 10 N2 4.7733 3.0979 2.1804 N.3 1 noname -0.2963 11 C6 5.4055 4.3482 2.6676 C.3 1 noname 0.0251 12 C7 4.9225 4.7942 3.9926 C.2 1 noname -0.0290 13 C8 5.8182 4.8266 5.0704 C.2 1 noname 0.0174 14 C9 3.5578 5.0898 4.1980 C.2 1 noname 0.0032 15 N3 5.3247 5.0465 6.3216 N.2 1 noname -0.2452 16 C10 3.0287 5.3049 5.4979 C.2 1 noname 0.0135 17 C11 3.9903 5.2084 6.5641 C.2 1 noname 0.0634 18 C12 1.6167 5.4921 5.6762 C.2 1 noname 0.0827 19 N4 3.6380 5.1081 7.8666 N.3 1 noname 0.0204 20 N5 1.0852 5.6793 6.9283 N.2 1 noname -0.2172 21 N6 0.7529 5.4771 4.5999 N.2 1 noname -0.2385 22 C13 3.3022 3.9198 8.4521 C.2 1 noname 0.0201 23 C14 -0.2533 5.8690 7.1091 C.2 1 noname 0.0964 24 C15 -0.5880 5.6669 4.7599 C.2 1 noname 0.0686 25 C16 2.9334 3.9293 9.8284 C.2 1 noname 0.0265 26 C17 3.2909 2.6535 7.7931 C.2 1 noname 0.0265 27 N7 -1.0708 5.8716 6.0201 N.2 1 noname -0.2274 28 N8 -0.7556 6.0498 8.3382 N.3 1 noname -0.0771 29 C18 -1.4868 5.6513 3.6094 C.3 1 noname 0.0696 30 N9 2.5853 2.7629 10.4785 N.2 1 noname -0.1934 31 N10 2.9399 1.5302 8.4758 N.2 1 noname -0.1934 32 C19 2.5890 1.5707 9.8025 C.2 1 noname 0.0923 33 O3 2.2465 0.4327 10.4430 O.3 1 noname -0.2143 34 C20 0.8469 0.2250 10.3233 C.3 1 noname 0.0456 35 H1 7.2998 -1.0740 -1.5829 H 1 noname 0.0440 36 H2 6.3812 0.4423 -1.7415 H 1 noname 0.0440 37 H3 8.1458 0.4423 -1.9745 H 1 noname 0.0440 38 H4 5.8685 1.7121 -0.7351 H 1 noname 0.0458 39 H5 4.2604 1.1529 0.0808 H 1 noname 0.0458 40 H6 6.1766 0.0762 3.0404 H 1 noname 0.0458 41 H7 7.1357 1.6286 2.5564 H 1 noname 0.0458 42 H8 5.9670 3.5741 0.5556 H 1 noname 0.0444 43 H9 4.1126 3.4092 0.2418 H 1 noname 0.0444 44 H10 4.1829 1.2901 3.0440 H 1 noname 0.0444 45 H11 5.4367 2.3250 4.0039 H 1 noname 0.0444 46 H12 6.4617 4.1145 2.8017 H 1 noname 0.0481 47 H13 5.1043 5.1264 1.9662 H 1 noname 0.0481 48 H14 6.8902 4.6818 4.9365 H 1 noname 0.0843 49 H15 2.8974 5.1535 3.3332 H 1 noname 0.0635 50 H16 3.6252 5.9514 8.4223 H 1 noname 0.1358 51 H17 2.9170 4.8566 10.4011 H 1 noname 0.0858 52 H18 3.5569 2.5416 6.7420 H 1 noname 0.0858 53 H19 -0.1352 6.1180 9.1323 H 1 noname 0.1273 54 H20 -1.7546 6.1180 8.4705 H 1 noname 0.1273 55 H21 -1.7037 4.6199 3.3317 H 1 noname 0.0312 56 H22 -2.4151 6.1613 3.8667 H 1 noname 0.0312 57 H23 -1.0124 6.1613 2.7709 H 1 noname 0.0312 58 H24 0.4031 0.1591 11.3167 H 1 noname 0.0536 59 H25 0.4010 1.0586 9.7807 H 1 noname 0.0536 60 H26 0.6623 -0.7021 9.7807 H 1 noname 0.0536 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 16 18 1 19 16 17 1 20 17 19 1 21 18 20 2 22 18 21 1 23 19 22 1 24 20 23 1 25 21 24 2 26 22 25 2 27 22 26 1 28 23 27 2 29 23 28 1 30 24 29 1 31 24 27 1 32 25 30 1 33 26 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 33 34 1 38 5 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 9 44 1 48 9 45 1 49 11 46 1 50 11 47 1 51 13 48 1 52 14 49 1 53 19 50 1 54 25 51 1 55 26 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 61 34 58 1 62 34 59 1 63 34 60 1 @SUBSTRUCTURE 1 noname 1