@MOLECULE 92135707 50 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.5365 6.6533 -2.3224 O.3 1 noname -0.3892 2 O2 2.5496 6.1254 -4.1935 O.3 1 noname -0.2630 3 O3 4.2575 8.2284 -3.7833 O.3 1 noname -0.2590 4 O4 4.5805 10.2018 -1.5571 O.3 1 noname -0.2782 5 O5 7.5249 10.4222 0.2368 O.3 1 noname -0.1955 6 N1 1.0475 5.4103 -0.3234 N.3 1 noname -0.3093 7 N2 6.6864 9.7849 -1.9153 N.2 1 noname -0.0798 8 N3 5.2347 10.4917 -0.4703 N.2 1 noname -0.0837 9 C1 1.9581 5.4775 0.8184 C.3 1 noname 0.0099 10 C2 1.6463 6.0992 -1.4655 C.3 1 noname 0.0241 11 C3 0.6933 6.0289 -2.6604 C.3 1 noname 0.0904 12 C4 1.3316 4.7565 2.0136 C.3 1 noname -0.0474 13 C5 2.2127 6.9416 1.1822 C.3 1 noname -0.0474 14 C6 3.2831 4.8047 0.4543 C.3 1 noname -0.0474 15 C7 1.3199 6.7499 -3.8555 C.3 1 noname 0.0807 16 C8 3.1025 6.7616 -5.2480 C.2 1 noname 0.0259 17 C9 3.9689 7.8284 -5.0399 C.2 1 noname 0.0256 18 C10 2.8053 6.3498 -6.5420 C.2 1 noname -0.0221 19 C11 4.5381 8.4835 -6.1258 C.2 1 noname -0.0217 20 C12 3.3746 7.0048 -7.6278 C.2 1 noname -0.0632 21 C13 4.2410 8.0717 -7.4197 C.2 1 noname -0.0634 22 C14 5.1570 9.3261 -3.8307 C.3 1 noname 0.1207 23 C15 5.4692 9.7587 -2.4717 C.2 1 noname 0.1760 24 C16 6.5375 10.2428 -0.6662 C.2 1 noname 0.1914 25 C17 7.6976 9.2322 0.9920 C.3 1 noname 0.0456 26 H1 0.8775 4.4323 -0.5664 H 1 noname 0.1228 27 H2 1.8276 7.1423 -1.2063 H 1 noname 0.0455 28 H3 2.5902 5.6199 -1.7248 H 1 noname 0.0455 29 H4 0.5119 4.9858 -2.9196 H 1 noname 0.0638 30 H5 2.8916 6.9917 2.0335 H 1 noname 0.0249 31 H6 1.2687 7.4210 1.4416 H 1 noname 0.0249 32 H7 3.9621 4.8548 1.3056 H 1 noname 0.0249 33 H8 3.1018 3.7616 0.1951 H 1 noname 0.0249 34 H9 3.7295 5.3183 -0.3972 H 1 noname 0.0249 35 H10 2.0105 4.8066 2.8649 H 1 noname 0.0249 36 H11 0.3876 5.2358 2.2730 H 1 noname 0.0249 37 H12 1.1502 3.7134 1.7544 H 1 noname 0.0249 38 H13 2.6591 7.4553 0.3308 H 1 noname 0.0249 39 H14 0.6409 6.6998 -4.7068 H 1 noname 0.0599 40 H15 1.5012 7.7930 -3.5963 H 1 noname 0.0599 41 H16 -1.1469 6.6083 -3.0878 H 1 noname 0.2106 42 H17 2.1695 5.5670 -6.6947 H 1 noname 0.0651 43 H18 5.1739 9.2663 -5.9731 H 1 noname 0.0651 44 H19 3.1565 6.7026 -8.5773 H 1 noname 0.0623 45 H20 4.6587 8.5523 -8.2165 H 1 noname 0.0623 46 H21 4.6971 10.1493 -4.3774 H 1 noname 0.0663 47 H22 6.0744 9.0226 -4.3351 H 1 noname 0.0663 48 H23 8.4949 9.3770 1.7210 H 1 noname 0.0536 49 H24 6.7695 8.9933 1.5111 H 1 noname 0.0536 50 H25 7.9612 8.4126 0.3234 H 1 noname 0.0536 @BOND 1 11 1 1 2 1 41 1 3 2 15 1 4 2 16 1 5 3 17 1 6 3 22 1 7 4 8 1 8 4 23 1 9 5 24 1 10 5 25 1 11 6 9 1 12 6 10 1 13 6 26 1 14 7 23 2 15 7 24 1 16 8 24 2 17 9 12 1 18 9 13 1 19 9 14 1 20 10 11 1 21 10 27 1 22 10 28 1 23 11 15 1 24 11 29 1 25 12 35 1 26 12 36 1 27 12 37 1 28 13 30 1 29 13 31 1 30 13 38 1 31 14 32 1 32 14 33 1 33 14 34 1 34 15 39 1 35 15 40 1 36 16 17 1 37 16 18 2 38 17 19 2 39 18 20 1 40 18 42 1 41 19 21 1 42 19 43 1 43 20 21 2 44 20 44 1 45 21 45 1 46 22 23 1 47 22 46 1 48 22 47 1 49 25 48 1 50 25 49 1 51 25 50 1 @SUBSTRUCTURE 1 noname 1