@MOLECULE 69307211 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3423 1.4080 1.1151 O.3 1 noname -0.2637 2 O2 0.2725 -2.2944 -2.0256 O.3 1 noname -0.2819 3 C1 0.9240 -0.5190 1.8492 C.2 1 noname -0.0296 4 C2 0.0279 -3.2219 2.2231 C.3 1 noname -0.0399 5 C3 0.8730 0.9770 1.8143 C.3 1 noname 0.0909 6 C4 0.4490 -1.2121 0.7734 C.2 1 noname -0.0125 7 C5 0.4792 -2.6919 0.8432 C.3 1 noname -0.0244 8 C6 1.5128 -1.2275 2.9960 C.3 1 noname -0.0283 9 C7 0.8799 -2.6041 3.3519 C.3 1 noname -0.0465 10 C8 -0.1571 -0.5586 -0.3210 C.2 1 noname 0.0032 11 C9 -0.6214 0.7633 -0.0756 C.2 1 noname 0.0136 12 C10 -1.4915 -2.9752 2.4209 C.3 1 noname -0.0622 13 C11 2.1387 1.5310 1.1146 C.3 1 noname -0.0316 14 C12 0.9073 1.6140 3.2354 C.3 1 noname -0.0316 15 C13 -0.3141 -1.1272 -1.6180 C.2 1 noname 0.0121 16 C14 -1.3874 1.4290 -1.0588 C.2 1 noname -0.0440 17 C15 -1.6029 0.8303 -2.3127 C.2 1 noname -0.0429 18 C16 -1.0646 -0.4380 -2.5925 C.2 1 noname -0.0453 19 C17 -2.4084 1.5160 -3.3341 C.3 1 noname 0.0084 20 C18 -3.8931 1.1139 -3.1809 C.3 1 noname -0.0492 21 C19 -4.7382 1.8301 -4.2532 C.3 1 noname -0.0532 22 C20 -6.2264 1.4466 -4.1216 C.3 1 noname -0.0561 23 C21 -7.0990 2.1418 -5.1740 C.3 1 noname -0.0654 24 H1 0.2046 -4.2959 2.2267 H 1 noname 0.0303 25 H2 -0.2259 -3.1551 0.1563 H 1 noname 0.0319 26 H3 1.5011 -3.0419 0.6107 H 1 noname 0.0319 27 H4 1.4121 -0.6779 3.9259 H 1 noname 0.0314 28 H5 2.5972 -1.3212 2.7897 H 1 noname 0.0314 29 H6 0.2519 -2.5114 4.2366 H 1 noname 0.0272 30 H7 1.7208 -3.2517 3.5838 H 1 noname 0.0272 31 H8 -1.7861 -3.3402 3.4005 H 1 noname 0.0233 32 H9 -1.7263 -1.9074 2.3411 H 1 noname 0.0233 33 H10 -2.0541 -3.5177 1.6618 H 1 noname 0.0233 34 H11 1.8559 1.3555 3.7505 H 1 noname 0.0263 35 H12 0.8576 2.6940 3.1991 H 1 noname 0.0263 36 H13 0.0804 1.2220 3.8298 H 1 noname 0.0263 37 H14 3.0361 1.1784 1.6361 H 1 noname 0.0263 38 H15 2.1156 2.6261 1.1569 H 1 noname 0.0263 39 H16 2.1882 1.2247 0.0721 H 1 noname 0.0263 40 H17 -1.7857 2.3449 -0.8467 H 1 noname 0.0653 41 H18 -1.1890 -0.8651 -3.5111 H 1 noname 0.0653 42 H19 -2.3070 2.6003 -3.2322 H 1 noname 0.0316 43 H20 -2.0572 1.2484 -4.3363 H 1 noname 0.0316 44 H21 -4.2415 1.3960 -2.1789 H 1 noname 0.0270 45 H22 -3.9871 0.0260 -3.2949 H 1 noname 0.0270 46 H23 -4.6171 2.9133 -4.1257 H 1 noname 0.0266 47 H24 -4.3624 1.5414 -5.2430 H 1 noname 0.0266 48 H25 -0.1790 -3.0335 -1.5748 H 1 noname 0.2182 49 H26 -6.5820 1.7075 -3.1248 H 1 noname 0.0264 50 H27 -6.3191 0.3684 -4.2518 H 1 noname 0.0264 51 H28 -8.1381 1.8405 -5.0410 H 1 noname 0.0230 52 H29 -7.0164 3.2224 -5.0582 H 1 noname 0.0230 53 H30 -6.7628 1.8564 -6.1708 H 1 noname 0.0230 @BOND 1 1 5 1 2 1 11 1 3 2 15 1 4 2 48 1 5 3 5 1 6 3 6 2 7 3 8 1 8 4 7 1 9 4 9 1 10 4 12 1 11 4 24 1 12 5 13 1 13 5 14 1 14 6 7 1 15 6 10 1 16 7 25 1 17 7 26 1 18 8 9 1 19 8 27 1 20 8 28 1 21 9 29 1 22 9 30 1 23 10 11 1 24 10 15 2 25 11 16 2 26 12 31 1 27 12 32 1 28 12 33 1 29 13 37 1 30 13 38 1 31 13 39 1 32 14 34 1 33 14 35 1 34 14 36 1 35 15 18 1 36 16 17 1 37 16 40 1 38 17 18 2 39 17 19 1 40 18 41 1 41 19 20 1 42 19 42 1 43 19 43 1 44 20 21 1 45 20 44 1 46 20 45 1 47 21 22 1 48 21 46 1 49 21 47 1 50 22 23 1 51 22 49 1 52 22 50 1 53 23 51 1 54 23 52 1 55 23 53 1 @SUBSTRUCTURE 1 noname 1