@MOLECULE 69636311 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4125 4.5288 0.6981 O.3 1 noname -0.2584 2 O2 0.9156 2.6574 3.6292 O.2 1 noname -0.2907 3 O3 -1.7942 2.9888 5.0185 O.3 1 noname -0.1406 4 O4 -4.9682 2.8491 1.3963 O.3 1 noname -0.1453 5 O5 2.8022 5.8755 -2.9262 O.3 1 noname -0.1415 6 O6 5.2274 4.8552 -1.9002 O.3 1 noname -0.2658 7 O7 -2.3027 2.9533 7.1757 O.2 1 noname -0.2509 8 O8 -7.0514 1.9562 1.3340 O.2 1 noname -0.2510 9 O9 1.8813 6.4192 -4.8913 O.2 1 noname -0.2507 10 C1 0.6449 5.2803 1.4005 C.3 1 noname 0.0966 11 C2 0.8187 4.9456 2.9258 C.3 1 noname 0.0421 12 C3 1.8876 5.1582 0.5923 C.2 1 noname -0.0417 13 C4 -1.0816 3.4826 2.7524 C.2 1 noname 0.0426 14 C5 0.2600 3.6170 3.1464 C.2 1 noname 0.1189 15 C6 -1.4285 3.9744 1.4665 C.2 1 noname 0.0599 16 C7 -2.0461 3.0436 3.6631 C.2 1 noname 0.0628 17 C8 1.8502 5.7087 -0.7050 C.2 1 noname 0.0020 18 C9 3.0702 4.5017 1.0204 C.2 1 noname -0.0422 19 C10 -2.7685 3.8206 1.0278 C.2 1 noname 0.0180 20 C11 -3.7120 3.1576 1.8471 C.2 1 noname 0.0421 21 C12 -3.3357 2.8189 3.1589 C.2 1 noname 0.0204 22 C13 2.9288 5.5572 -1.5951 C.2 1 noname 0.0349 23 C14 4.2118 4.4956 0.2092 C.2 1 noname -0.0158 24 C15 4.1329 5.0013 -1.1014 C.2 1 noname 0.0386 25 C16 -2.6793 3.2831 6.0376 C.2 1 noname 0.1574 26 C17 -5.8895 1.8897 1.7825 C.2 1 noname 0.1567 27 C18 1.7141 5.8890 -3.7766 C.2 1 noname 0.1579 28 C19 5.2243 3.5641 -2.5420 C.3 1 noname 0.0424 29 C20 -3.9348 4.0580 5.9883 C.3 1 noname 0.0224 30 C21 -5.5923 0.6825 2.5742 C.3 1 noname 0.0224 31 C22 0.4114 5.2304 -3.5620 C.3 1 noname 0.0224 32 H1 0.3153 6.3210 1.3650 H 1 noname 0.0665 33 H2 0.2331 5.6420 3.5327 H 1 noname 0.0381 34 H3 1.8442 5.0106 3.3033 H 1 noname 0.0381 35 H4 1.0130 6.2072 -1.0132 H 1 noname 0.0655 36 H5 3.1484 4.0069 1.9085 H 1 noname 0.0627 37 H6 -3.0124 4.2383 0.1257 H 1 noname 0.0678 38 H7 -4.0218 2.4299 3.7949 H 1 noname 0.0678 39 H8 5.0751 4.0741 0.5596 H 1 noname 0.0651 40 H9 6.1253 3.4775 -3.1448 H 1 noname 0.0535 41 H10 4.3588 3.4665 -3.2000 H 1 noname 0.0535 42 H11 5.2210 2.7387 -1.8224 H 1 noname 0.0535 43 H12 -4.0962 4.5224 5.0054 H 1 noname 0.0336 44 H13 -4.7747 3.4043 6.2236 H 1 noname 0.0336 45 H14 -3.9220 4.7971 6.7893 H 1 noname 0.0336 46 H15 -4.8667 0.0680 2.0413 H 1 noname 0.0336 47 H16 -6.5091 0.1127 2.7260 H 1 noname 0.0336 48 H17 -5.1814 0.9739 3.5408 H 1 noname 0.0336 49 H18 -0.3791 5.9808 -3.5601 H 1 noname 0.0336 50 H19 0.2303 4.5138 -4.3630 H 1 noname 0.0336 51 H20 0.4208 4.7101 -2.6042 H 1 noname 0.0336 @BOND 1 1 10 1 2 1 15 1 3 2 14 2 4 3 16 1 5 3 25 1 6 4 20 1 7 4 26 1 8 5 22 1 9 5 27 1 10 6 24 1 11 6 28 1 12 7 25 2 13 8 26 2 14 9 27 2 15 10 11 1 16 10 12 1 17 10 32 1 18 11 14 1 19 11 33 1 20 11 34 1 21 12 17 2 22 12 18 1 23 13 14 1 24 13 15 2 25 13 16 1 26 15 19 1 27 16 21 2 28 17 22 1 29 17 35 1 30 18 23 2 31 18 36 1 32 19 20 2 33 19 37 1 34 20 21 1 35 21 38 1 36 22 24 2 37 23 24 1 38 23 39 1 39 25 29 1 40 26 30 1 41 27 31 1 42 28 40 1 43 28 41 1 44 28 42 1 45 29 43 1 46 29 44 1 47 29 45 1 48 30 46 1 49 30 47 1 50 30 48 1 51 31 49 1 52 31 50 1 53 31 51 1 @SUBSTRUCTURE 1 noname 1