@MOLECULE 50394860 50 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4856 -0.9429 6.8329 O.3 1 noname -0.3769 2 C1 -1.5831 -0.1559 6.3015 C.3 1 noname 0.0654 3 C2 0.0710 -1.8462 5.8360 C.3 1 noname 0.0511 4 C3 -1.0464 0.6627 5.2151 C.2 1 noname -0.0473 5 C4 0.5669 -1.0751 4.5595 C.3 1 noname -0.0038 6 C5 -0.0332 0.2895 4.3779 C.2 1 noname -0.0363 7 C6 0.4911 1.2531 3.4366 C.2 1 noname -0.0246 8 C7 1.6759 1.0718 2.6657 C.2 1 noname 0.0193 9 C8 -0.0793 2.5430 3.2293 C.2 1 noname 0.0052 10 N1 2.2136 2.0634 1.8959 N.2 1 noname -0.2450 11 C9 0.4228 3.6151 2.4224 C.2 1 noname 0.0137 12 C10 1.6984 3.3259 1.7563 C.2 1 noname 0.0614 13 C11 -0.4235 4.7851 2.4394 C.2 1 noname 0.0828 14 N2 2.6551 3.9868 0.9457 N.3 1 noname 0.0127 15 N3 -0.2272 5.7968 1.5592 N.2 1 noname -0.2171 16 N4 -1.4506 4.9221 3.3699 N.2 1 noname -0.2385 17 C12 3.0774 5.1871 0.4083 C.2 1 noname -0.0101 18 C13 -0.9462 6.9526 1.6097 C.2 1 noname 0.0964 19 C14 -2.2064 6.0532 3.4424 C.2 1 noname 0.0687 20 C15 4.0978 5.2047 -0.6211 C.2 1 noname 0.0077 21 C16 2.5129 6.4351 0.7767 C.2 1 noname -0.0265 22 N5 -1.9166 7.0568 2.5621 N.2 1 noname -0.2273 23 N6 -0.7077 7.9542 0.7521 N.3 1 noname -0.0771 24 C17 -3.2818 6.1873 4.4207 C.3 1 noname 0.0696 25 N7 4.3840 6.4144 -1.2291 N.2 1 noname -0.2277 26 C18 2.7925 7.6604 0.1398 C.2 1 noname 0.0028 27 C19 3.7597 7.5934 -0.9062 C.2 1 noname 0.0326 28 O2 4.0679 8.7137 -1.5936 O.3 1 noname -0.2487 29 C20 3.2049 8.8335 -2.7149 C.3 1 noname 0.0440 30 H1 -2.2947 -0.8544 5.8612 H 1 noname 0.0611 31 H2 -1.9035 0.5225 7.0921 H 1 noname 0.0611 32 H3 0.9447 -2.2873 6.3157 H 1 noname 0.0569 33 H4 -0.7639 -2.4795 5.5359 H 1 noname 0.0569 34 H5 -1.4436 1.6563 5.0075 H 1 noname 0.0603 35 H6 1.6322 -0.8933 4.7013 H 1 noname 0.0339 36 H7 0.2216 -1.6470 3.6981 H 1 noname 0.0339 37 H8 2.2026 0.1175 2.6647 H 1 noname 0.0846 38 H9 -1.0161 2.7333 3.7531 H 1 noname 0.0638 39 H10 3.3240 3.3117 0.6037 H 1 noname 0.1358 40 H11 4.6452 4.3160 -0.9352 H 1 noname 0.0857 41 H12 1.8122 6.4540 1.6114 H 1 noname 0.0641 42 H13 0.2330 8.1291 0.4288 H 1 noname 0.1273 43 H14 -1.4688 8.5342 0.4288 H 1 noname 0.1273 44 H15 -2.8662 6.1355 5.4270 H 1 noname 0.0312 45 H16 -3.7810 7.1465 4.2827 H 1 noname 0.0312 46 H17 -4.0013 5.3802 4.2827 H 1 noname 0.0312 47 H18 2.2993 8.5871 0.4332 H 1 noname 0.0667 48 H19 2.9313 7.8401 -3.0705 H 1 noname 0.0535 49 H20 2.3052 9.3761 -2.4247 H 1 noname 0.0535 50 H21 3.7159 9.3761 -3.5103 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 11 13 1 14 11 12 1 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 1 19 15 18 1 20 16 19 2 21 17 20 2 22 17 21 1 23 18 22 2 24 18 23 1 25 19 24 1 26 19 22 1 27 20 25 1 28 21 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 2 30 1 34 2 31 1 35 3 32 1 36 3 33 1 37 4 34 1 38 5 35 1 39 5 36 1 40 8 37 1 41 9 38 1 42 14 39 1 43 20 40 1 44 21 41 1 45 23 42 1 46 23 43 1 47 24 44 1 48 24 45 1 49 24 46 1 50 26 47 1 51 29 48 1 52 29 49 1 53 29 50 1 @SUBSTRUCTURE 1 noname 1