@MOLECULE DB00990 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 1.7276 3.2951 1.8383 O.2 1 noname -0.3030 2 C1 1.9597 2.3504 1.0533 C.2 1 noname 0.0662 3 C2 2.1427 2.5256 -0.3831 C.2 1 noname 0.0290 4 C3 2.0746 0.9662 1.4787 C.2 1 noname 0.0168 5 C4 2.2103 1.5108 -1.2620 C.2 1 noname -0.0226 6 C5 2.1163 -0.0578 0.6079 C.2 1 noname -0.0393 7 C6 2.5803 1.9503 -2.6115 C.2 1 noname -0.0558 8 C7 2.0408 0.0717 -0.8588 C.3 1 noname 0.0143 9 C8 2.5889 3.2334 -2.9613 C.2 1 noname -0.0783 10 C9 2.9622 0.8169 -3.6075 C.3 1 noname -0.0247 11 C10 3.1815 -0.7991 -1.5247 C.3 1 noname -0.0249 12 C11 0.6225 -0.4469 -1.2308 C.3 1 noname -0.0517 13 C12 3.5605 -0.5047 -3.0381 C.3 1 noname -0.0296 14 C13 3.3844 -2.3235 -1.2170 C.3 1 noname -0.0481 15 C14 5.1187 -0.6271 -3.0080 C.3 1 noname -0.0252 16 C15 4.9114 -2.6702 -1.3689 C.3 1 noname -0.0403 17 C16 5.5755 -2.0729 -2.6687 C.3 1 noname 0.0293 18 C17 6.0429 -0.1574 -4.1361 C.3 1 noname -0.0423 19 C18 7.0802 -1.7758 -2.5098 C.2 1 noname 0.1370 20 C19 5.2716 -2.9188 -3.9069 C.3 1 noname -0.0524 21 C20 7.3865 -0.6567 -3.5509 C.3 1 noname 0.0069 22 O2 7.8816 -2.3159 -1.7171 O.2 1 noname -0.2972 23 H1 2.2381 3.5089 -0.8438 H 1 noname 0.0666 24 H2 2.1339 0.6747 2.5274 H 1 noname 0.0660 25 H3 2.2143 -1.0224 1.1060 H 1 noname 0.0586 26 H4 3.5364 3.7529 -3.1046 H 1 noname 0.0540 27 H5 1.6485 3.7656 -3.1046 H 1 noname 0.0540 28 H6 2.0190 0.5210 -4.0668 H 1 noname 0.0319 29 H7 3.7572 1.2417 -4.2204 H 1 noname 0.0319 30 H8 3.8931 -0.3418 -0.8372 H 1 noname 0.0318 31 H9 0.0602 -0.6525 -0.3199 H 1 noname 0.0243 32 H10 0.1009 0.3100 -1.8167 H 1 noname 0.0243 33 H11 0.7122 -1.3617 -1.8167 H 1 noname 0.0243 34 H12 3.1242 -1.1844 -3.7700 H 1 noname 0.0312 35 H13 3.1269 -2.4719 -0.1682 H 1 noname 0.0270 36 H14 2.8535 -2.8764 -1.9920 H 1 noname 0.0270 37 H15 5.2800 0.1508 -2.2618 H 1 noname 0.0316 38 H16 5.4103 -2.1858 -0.5296 H 1 noname 0.0277 39 H17 4.9598 -3.7534 -1.4802 H 1 noname 0.0277 40 H18 5.8134 -0.7223 -5.0396 H 1 noname 0.0274 41 H19 6.0454 0.9323 -4.1606 H 1 noname 0.0274 42 H20 5.3349 -3.9760 -3.6491 H 1 noname 0.0240 43 H21 4.2674 -2.6915 -4.2647 H 1 noname 0.0240 44 H22 5.9961 -2.6915 -4.6889 H 1 noname 0.0240 45 H23 7.9361 -1.1210 -4.3696 H 1 noname 0.0346 46 H24 7.8247 0.1789 -3.0050 H 1 noname 0.0346 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 5 8 1 8 6 8 1 9 7 9 2 10 7 10 1 11 8 11 1 12 8 12 1 13 13 10 1 14 11 14 1 15 11 13 1 16 13 15 1 17 14 16 1 18 15 17 1 19 15 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 2 25 19 21 1 26 3 23 1 27 4 24 1 28 6 25 1 29 9 26 1 30 9 27 1 31 10 28 1 32 10 29 1 33 11 30 1 34 12 31 1 35 12 32 1 36 12 33 1 37 13 34 1 38 14 35 1 39 14 36 1 40 15 37 1 41 16 38 1 42 16 39 1 43 18 40 1 44 18 41 1 45 20 42 1 46 20 43 1 47 20 44 1 48 21 45 1 49 21 46 1 @SUBSTRUCTURE 1 noname 1