@MOLECULE 66545307 47 50 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2227 -0.3133 -1.1560 O.3 1 noname -0.2662 2 O2 -2.9138 2.9706 3.8863 O.3 1 noname -0.2742 3 O3 -4.7947 1.7944 0.2910 O.2 1 noname -0.2839 4 O4 -2.6933 5.5110 4.9499 O.3 1 noname -0.2684 5 N1 1.4503 1.6221 0.6554 N.3 1 noname -0.3023 6 C1 -1.3314 2.0760 1.6121 C.3 1 noname 0.0147 7 C2 -0.9396 2.2137 0.0703 C.3 1 noname 0.0059 8 C3 0.5710 2.6257 -0.0084 C.3 1 noname 0.0206 9 C4 -0.3778 1.0298 2.3055 C.3 1 noname -0.0295 10 C5 -1.1768 3.4352 2.2696 C.2 1 noname -0.0163 11 C6 -2.7895 1.4292 1.7886 C.3 1 noname 0.0234 12 C7 0.7440 4.0648 0.6197 C.3 1 noname 0.0169 13 C8 1.1390 1.2690 2.0659 C.3 1 noname -0.0009 14 C9 -0.1691 4.3754 1.7710 C.2 1 noname -0.0522 15 C10 -1.4637 1.0814 -0.6953 C.2 1 noname 0.0064 16 C11 -3.6334 1.3727 0.4807 C.2 1 noname 0.1285 17 C12 -2.7455 0.7098 -0.4719 C.2 1 noname 0.0325 18 C13 -2.0112 3.8367 3.3787 C.2 1 noname 0.0289 19 C14 2.8435 2.0544 0.5573 C.3 1 noname -0.0130 20 C15 -0.0428 5.6708 2.3609 C.2 1 noname -0.0636 21 C16 -1.8895 5.1280 3.9351 C.2 1 noname 0.0182 22 C17 -0.9234 6.0118 3.4230 C.2 1 noname -0.0233 23 C18 -2.9840 -1.5151 -0.4383 C.3 1 noname 0.0424 24 C19 -3.8681 6.1098 4.4230 C.3 1 noname 0.0424 25 H1 -1.4906 3.0431 -0.3843 H 1 noname 0.0372 26 H2 0.8933 2.6949 -1.0454 H 1 noname 0.0476 27 H3 -0.6431 0.0242 1.9790 H 1 noname 0.0289 28 H4 -0.5755 1.0174 3.3773 H 1 noname 0.0289 29 H5 -3.3401 1.9776 2.5529 H 1 noname 0.0360 30 H6 -2.5931 0.3934 2.0655 H 1 noname 0.0360 31 H7 0.6176 4.8182 -0.1578 H 1 noname 0.0332 32 H8 1.7773 4.2312 0.9241 H 1 noname 0.0332 33 H9 1.4902 2.0628 2.7251 H 1 noname 0.0430 34 H10 1.7372 0.4142 2.3814 H 1 noname 0.0430 35 H11 -0.8996 0.6038 -1.3539 H 1 noname 0.0608 36 H12 3.4867 1.3204 1.0428 H 1 noname 0.0394 37 H13 2.9596 3.0205 1.0484 H 1 noname 0.0394 38 H14 3.1230 2.1445 -0.4924 H 1 noname 0.0394 39 H15 0.6594 6.3320 2.0292 H 1 noname 0.0626 40 H16 -0.8511 6.9427 3.8335 H 1 noname 0.0651 41 H17 -3.3936 3.3958 4.6274 H 1 noname 0.2183 42 H18 -3.3781 -2.3600 -1.0032 H 1 noname 0.0535 43 H19 -3.4792 -1.4637 0.5314 H 1 noname 0.0535 44 H20 -1.9116 -1.6442 -0.2923 H 1 noname 0.0535 45 H21 -4.5170 6.4191 5.2423 H 1 noname 0.0535 46 H22 -4.3931 5.3895 3.7956 H 1 noname 0.0535 47 H23 -3.5958 6.9806 3.8266 H 1 noname 0.0535 @BOND 1 1 17 1 2 1 23 1 3 2 18 1 4 2 41 1 5 3 16 2 6 4 21 1 7 4 24 1 8 5 8 1 9 5 13 1 10 5 19 1 11 6 7 1 12 6 9 1 13 6 10 1 14 6 11 1 15 7 8 1 16 7 15 1 17 7 25 1 18 8 12 1 19 8 26 1 20 9 13 1 21 9 27 1 22 9 28 1 23 10 14 2 24 10 18 1 25 11 16 1 26 11 29 1 27 11 30 1 28 12 14 1 29 12 31 1 30 12 32 1 31 13 33 1 32 13 34 1 33 14 20 1 34 15 17 2 35 15 35 1 36 16 17 1 37 18 21 2 38 19 36 1 39 19 37 1 40 19 38 1 41 20 22 2 42 20 39 1 43 21 22 1 44 22 40 1 45 23 42 1 46 23 43 1 47 23 44 1 48 24 45 1 49 24 46 1 50 24 47 1 @SUBSTRUCTURE 1 noname 1