@MOLECULE 100982150 47 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4482 6.6467 -1.8613 O.3 1 noname -0.3870 2 O2 -2.2848 5.6009 -3.7212 O.3 1 noname -0.3823 3 O3 -0.2646 5.3804 0.6465 O.3 1 noname -0.3878 4 O4 -3.5973 3.8377 -1.9244 O.2 1 noname -0.2828 5 O5 1.3914 3.2772 -0.2257 O.3 1 noname -0.3934 6 O6 -0.2020 1.3384 -6.5511 O.3 1 noname -0.2139 7 O7 -1.7717 -0.2764 -6.5785 O.2 1 noname -0.2496 8 N1 -1.8078 2.1061 -4.1561 N.3 1 noname -0.2983 9 N2 -2.6131 -3.8991 -4.0869 N.2 1 noname -0.2644 10 N3 -2.9746 -6.1077 -4.0312 N.3 1 noname -0.1342 11 N4 -4.5364 -4.6666 -3.2360 N.3 1 noname -0.1342 12 C1 -1.2887 5.5519 -1.5278 C.3 1 noname 0.1152 13 C2 -1.3690 0.7383 -4.4282 C.3 1 noname 0.0941 14 C3 -1.6180 4.7577 -2.7934 C.3 1 noname 0.1420 15 C4 -2.4023 -0.1990 -3.9976 C.3 1 noname -0.0264 16 C5 -0.5702 4.6433 -0.5282 C.3 1 noname 0.1060 17 C6 -2.0440 2.2661 -2.7222 C.3 1 noname 0.0581 18 C7 -2.4822 3.6320 -2.4506 C.2 1 noname 0.1651 19 C8 -1.9430 -1.6304 -4.2823 C.3 1 noname -0.0314 20 C9 0.7245 4.1204 -1.1535 C.3 1 noname 0.0718 21 C10 -3.0258 -2.6127 -3.8310 C.3 1 noname 0.0419 22 C11 -1.1219 0.5709 -5.9288 C.2 1 noname 0.1438 23 C12 -3.3678 -4.8821 -3.7875 C.2 1 noname -0.1445 24 H1 -2.2111 5.9244 -1.0823 H 1 noname 0.0660 25 H2 -0.6956 4.3852 -3.2389 H 1 noname 0.0712 26 H3 -0.4465 0.5376 -3.8834 H 1 noname 0.0573 27 H4 -3.3248 0.0018 -4.5423 H 1 noname 0.0288 28 H5 -2.5783 -0.0797 -2.9285 H 1 noname 0.0288 29 H6 -1.2154 3.8029 -0.2722 H 1 noname 0.0653 30 H7 -2.8154 1.5663 -2.4008 H 1 noname 0.0511 31 H8 -1.1215 2.0653 -2.1775 H 1 noname 0.0511 32 H9 -2.6728 2.2944 -4.6669 H 1 noname 0.1234 33 H10 -1.7670 -1.7496 -5.3513 H 1 noname 0.0286 34 H11 -1.0205 -1.8311 -3.7375 H 1 noname 0.0286 35 H12 0.4899 3.5546 -2.0551 H 1 noname 0.0591 36 H13 1.3697 4.9608 -1.4095 H 1 noname 0.0591 37 H14 -3.9484 -2.4119 -4.3758 H 1 noname 0.0515 38 H15 -3.2019 -2.4934 -2.7620 H 1 noname 0.0515 39 H16 -0.9084 7.2287 -2.5016 H 1 noname 0.2107 40 H17 -2.4958 5.0923 -4.5319 H 1 noname 0.2111 41 H18 -1.0939 5.7154 1.0470 H 1 noname 0.2106 42 H19 2.2207 2.9422 -0.6262 H 1 noname 0.2101 43 H20 -0.3182 1.5739 -7.4953 H 1 noname 0.2213 44 H21 -3.6611 -6.7305 -3.7451 H 1 noname 0.1267 45 H22 -2.8179 -6.2138 -4.9826 H 1 noname 0.1267 46 H23 -4.9789 -5.5145 -3.0742 H 1 noname 0.1267 47 H24 -5.0799 -4.1266 -3.8309 H 1 noname 0.1267 @BOND 1 12 1 1 2 1 39 1 3 14 2 1 4 2 40 1 5 16 3 1 6 3 41 1 7 4 18 2 8 5 20 1 9 5 42 1 10 6 22 1 11 6 43 1 12 7 22 2 13 13 8 1 14 8 17 1 15 8 32 1 16 9 21 1 17 9 23 2 18 10 23 1 19 10 44 1 20 10 45 1 21 11 23 1 22 11 46 1 23 11 47 1 24 12 14 1 25 12 16 1 26 12 24 1 27 13 15 1 28 13 22 1 29 13 26 1 30 14 18 1 31 14 25 1 32 15 19 1 33 15 27 1 34 15 28 1 35 16 20 1 36 16 29 1 37 17 18 1 38 17 30 1 39 17 31 1 40 19 21 1 41 19 33 1 42 19 34 1 43 20 35 1 44 20 36 1 45 21 37 1 46 21 38 1 @SUBSTRUCTURE 1 noname 1