@MOLECULE DB01186 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 -2.2823 -5.9846 0.6646 S.3 1 noname -0.1650 2 C1 -0.9660 -5.2789 -0.3401 C.3 1 noname -0.0029 3 C2 -3.1828 -7.2087 -0.3000 C.3 1 noname -0.0184 4 C3 -0.1995 -4.2369 0.4811 C.3 1 noname -0.0188 5 C4 0.3983 -4.9724 1.7325 C.3 1 noname 0.0022 6 C5 0.8477 -3.5833 -0.4720 C.3 1 noname -0.0400 7 N1 1.8946 -5.0236 1.9001 N.3 1 noname -0.2990 8 C6 2.1719 -3.1925 0.2521 C.3 1 noname 0.0280 9 C7 2.7128 -4.6004 0.7313 C.3 1 noname 0.0206 10 C8 2.2931 -6.3684 2.3127 C.3 1 noname -0.0017 11 C9 3.1209 -2.3740 -0.5597 C.2 1 noname -0.0326 12 C10 4.2536 -4.6987 0.9964 C.3 1 noname 0.0254 13 C11 1.6189 -6.7149 3.6417 C.3 1 noname -0.0432 14 C12 4.4282 -2.8734 -0.7110 C.2 1 noname -0.0318 15 C13 2.7959 -1.1701 -1.2596 C.2 1 noname -0.0521 16 C14 5.0121 -3.9264 -0.0215 C.2 1 noname -0.0351 17 C15 2.0359 -8.1223 4.0734 C.3 1 noname -0.0642 18 C16 5.3500 -2.3399 -1.6005 C.2 1 noname -0.0901 19 C17 3.7137 -0.6000 -2.1945 C.2 1 noname -0.0508 20 C18 6.3237 -3.9862 -0.4830 C.2 1 noname -0.1297 21 N2 6.4964 -3.0358 -1.4403 N.3 1 noname -0.0889 22 C19 4.9872 -1.2060 -2.3841 C.2 1 noname -0.0480 23 H1 -0.2209 -6.0456 -0.5524 H 1 noname 0.0383 24 H2 -1.4017 -4.7017 -1.1556 H 1 noname 0.0383 25 H3 -3.6909 -7.8995 0.3729 H 1 noname 0.0343 26 H4 -3.9184 -6.7067 -0.9285 H 1 noname 0.0343 27 H5 -2.4845 -7.7614 -0.9285 H 1 noname 0.0343 28 H6 -0.8297 -3.4305 0.8561 H 1 noname 0.0324 29 H7 0.0584 -4.4030 2.5975 H 1 noname 0.0433 30 H8 0.1125 -6.0185 1.6220 H 1 noname 0.0433 31 H9 1.1167 -4.3525 -1.1959 H 1 noname 0.0277 32 H10 0.4031 -2.6475 -0.8108 H 1 noname 0.0277 33 H11 2.0474 -2.4560 1.0459 H 1 noname 0.0368 34 H12 2.5623 -5.3350 -0.0598 H 1 noname 0.0476 35 H13 1.8954 -7.0447 1.5560 H 1 noname 0.0430 36 H14 3.3673 -6.3216 2.4914 H 1 noname 0.0430 37 H15 4.4537 -4.2048 1.9473 H 1 noname 0.0333 38 H16 4.5444 -5.7391 0.8508 H 1 noname 0.0333 39 H17 2.0182 -6.0262 4.3861 H 1 noname 0.0277 40 H18 0.5462 -6.7492 3.4508 H 1 noname 0.0277 41 H19 1.8383 -0.6819 -1.0786 H 1 noname 0.0625 42 H20 2.0525 -8.1785 5.1618 H 1 noname 0.0231 43 H21 1.3228 -8.8483 3.6830 H 1 noname 0.0231 44 H22 3.0294 -8.3427 3.6830 H 1 noname 0.0231 45 H23 3.4440 0.2921 -2.7597 H 1 noname 0.0623 46 H24 7.0990 -4.6740 -0.1455 H 1 noname 0.0792 47 H25 7.3492 -2.8712 -1.9558 H 1 noname 0.1522 48 H26 5.6796 -0.8047 -3.1240 H 1 noname 0.0642 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 8 6 1 8 9 7 1 9 7 10 1 10 8 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 16 1 20 15 19 2 21 16 20 2 22 18 21 1 23 18 22 2 24 19 22 1 25 20 21 1 26 2 23 1 27 2 24 1 28 3 25 1 29 3 26 1 30 3 27 1 31 4 28 1 32 5 29 1 33 5 30 1 34 6 31 1 35 6 32 1 36 8 33 1 37 9 34 1 38 10 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 17 42 1 46 17 43 1 47 17 44 1 48 19 45 1 49 20 46 1 50 21 47 1 51 22 48 1 @SUBSTRUCTURE 1 noname 1