@MOLECULE DB04470 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 5.4059 4.6022 -0.2187 O.3 1 noname -0.2776 2 C1 4.9427 3.3342 -0.2275 C.2 1 noname -0.0175 3 C2 5.8378 4.9392 1.0914 C.3 1 noname 0.0556 4 C3 3.5997 3.0831 0.0287 C.2 1 noname 0.0127 5 C4 5.8086 2.2797 -0.4929 C.2 1 noname -0.0316 6 C5 6.3629 6.3762 1.1014 C.3 1 noname -0.0230 7 O2 2.7588 4.1072 0.2864 O.3 1 noname -0.8298 8 C6 3.1228 1.7775 0.0196 C.2 1 noname -0.0381 9 C7 5.3316 0.9741 -0.5020 C.2 1 noname -0.0814 10 C8 6.8282 6.7393 2.5130 C.3 1 noname -0.0606 11 C9 5.2466 7.3300 0.6713 C.3 1 noname -0.0606 12 C10 1.7799 1.5264 0.2758 C.2 1 noname -0.0251 13 C11 3.9887 0.7230 -0.2457 C.2 1 noname -0.0509 14 N1 1.2201 0.2976 0.2901 N.2 1 noname -0.2228 15 N2 0.8599 2.4795 0.5440 N.3 1 noname -0.0332 16 C12 -0.0873 0.4667 0.5690 C.2 1 noname 0.0188 17 C13 -0.3037 1.8442 0.7734 C.2 1 noname -0.0578 18 C14 -1.1308 -0.4981 0.7053 C.2 1 noname 0.0260 19 C15 -1.5721 2.3600 1.1886 C.2 1 noname -0.0241 20 C16 -2.4104 0.0065 1.0799 C.2 1 noname 0.0074 21 C17 -2.6214 1.4062 1.3362 C.2 1 noname -0.0102 22 C18 -3.4558 -0.8554 1.1976 C.2 1 noname 0.0024 23 N3 -4.6066 -0.4198 1.5318 N.2 1 noname 0.1640 24 N4 -3.2804 -2.1330 0.9677 N.3 1 noname -0.1007 25 H1 4.9420 4.9026 1.7113 H 1 noname 0.0574 26 H2 6.6741 4.2727 1.3023 H 1 noname 0.0574 27 H3 6.8616 2.4766 -0.6938 H 1 noname 0.0649 28 H4 7.2006 6.4618 0.4094 H 1 noname 0.0320 29 H5 6.0106 0.1473 -0.7100 H 1 noname 0.0623 30 H6 7.0151 5.8273 3.0798 H 1 noname 0.0234 31 H7 7.7458 7.3247 2.4537 H 1 noname 0.0234 32 H8 6.0553 7.3247 3.0110 H 1 noname 0.0234 33 H9 4.7618 7.7442 1.5554 H 1 noname 0.0234 34 H10 5.6694 8.1393 0.0761 H 1 noname 0.0234 35 H11 4.5132 6.7861 0.0761 H 1 noname 0.0234 36 H12 3.6146 -0.3007 -0.2529 H 1 noname 0.0629 37 H13 1.0129 3.4775 0.5683 H 1 noname 0.1543 38 H14 -0.9600 -1.5607 0.5331 H 1 noname 0.0655 39 H15 -1.7304 3.4210 1.3816 H 1 noname 0.0643 40 H16 -3.6051 1.7541 1.6516 H 1 noname 0.0632 41 H17 -4.7528 0.5708 1.6641 H 1 noname 0.2870 42 H18 -5.3720 -1.0654 1.6641 H 1 noname 0.2870 43 H19 -4.0794 -2.7445 0.8790 H 1 noname 0.1297 44 H20 -2.3463 -2.5066 0.8790 H 1 noname 0.1297 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 8 12 1 12 8 13 2 13 9 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 1 18 16 18 1 19 16 17 2 20 17 19 1 21 18 20 2 22 19 21 2 23 20 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 3 25 1 28 3 26 1 29 5 27 1 30 6 28 1 31 9 29 1 32 10 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 11 34 1 37 11 35 1 38 13 36 1 39 15 37 1 40 18 38 1 41 19 39 1 42 21 40 1 43 23 41 1 44 23 42 1 45 24 43 1 46 24 44 1 @SUBSTRUCTURE 1 noname 1