@MOLECULE DB02854 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.8893 1.8079 10.2127 O.2 1 noname -0.2972 2 C1 2.9858 1.1985 9.6004 C.2 1 noname 0.1370 3 C2 2.8715 1.0139 8.0799 C.3 1 noname 0.0293 4 C3 1.7646 0.4832 10.2269 C.3 1 noname 0.0069 5 C4 2.1515 -0.3794 8.0486 C.3 1 noname -0.0255 6 C5 4.2639 0.8450 7.4147 C.3 1 noname -0.0403 7 C6 2.1559 2.2874 7.4991 C.3 1 noname -0.0524 8 C7 1.0368 -0.2722 9.0972 C.3 1 noname -0.0423 9 C8 1.8880 -0.9261 6.6035 C.3 1 noname -0.0342 10 C9 4.1423 0.4014 5.9349 C.3 1 noname -0.0487 11 C10 3.2137 -0.8624 5.7453 C.3 1 noname -0.0325 12 C11 1.2237 -2.3360 6.5858 C.3 1 noname -0.0496 13 C12 2.9982 -1.4020 4.2583 C.3 1 noname -0.0264 14 C13 1.7361 -3.4129 5.5884 C.3 1 noname -0.0495 15 C14 2.3544 -2.8738 4.2581 C.3 1 noname -0.0332 16 C15 4.2895 -1.2942 3.3828 C.3 1 noname -0.0449 17 C16 2.0129 -0.5517 3.4148 C.3 1 noname -0.0591 18 C17 3.2971 -4.0605 3.8494 C.3 1 noname -0.0236 19 C18 5.3429 -2.3411 3.7910 C.3 1 noname -0.0264 20 C19 4.8310 -3.7985 3.6950 C.3 1 noname 0.0544 21 O2 5.5451 -4.6124 4.6138 O.3 1 noname -0.3930 22 H1 2.1491 -0.2666 10.9183 H 1 noname 0.0346 23 H2 1.0854 1.2571 10.5846 H 1 noname 0.0346 24 H3 2.7418 -1.2351 8.3763 H 1 noname 0.0316 25 H4 4.7189 1.8354 7.4001 H 1 noname 0.0277 26 H5 4.7569 0.0264 7.9392 H 1 noname 0.0277 27 H6 1.8045 2.9127 8.3199 H 1 noname 0.0240 28 H7 2.8593 2.8522 6.8874 H 1 noname 0.0240 29 H8 1.3076 1.9802 6.8874 H 1 noname 0.0240 30 H9 0.7961 -1.2754 9.4489 H 1 noname 0.0274 31 H10 0.2502 0.3696 8.7004 H 1 noname 0.0274 32 H11 1.1406 -0.2799 6.1433 H 1 noname 0.0309 33 H12 3.6487 1.2257 5.4201 H 1 noname 0.0270 34 H13 5.1445 0.0943 5.6362 H 1 noname 0.0270 35 H14 3.8800 -1.5807 6.2229 H 1 noname 0.0311 36 H15 1.4357 -2.7525 7.5705 H 1 noname 0.0270 37 H16 0.1932 -2.1509 6.2827 H 1 noname 0.0270 38 H17 2.5524 -3.9176 6.1051 H 1 noname 0.0270 39 H18 0.8499 -3.9736 5.2910 H 1 noname 0.0270 40 H19 1.5789 -2.6704 3.5197 H 1 noname 0.0309 41 H20 3.9959 -1.5443 2.3634 H 1 noname 0.0273 42 H21 4.7319 -0.3218 3.5995 H 1 noname 0.0273 43 H22 1.3590 0.0128 4.0795 H 1 noname 0.0236 44 H23 2.5752 0.1387 2.7860 H 1 noname 0.0236 45 H24 1.4122 -1.2088 2.7860 H 1 noname 0.0236 46 H25 3.2217 -4.7707 4.6728 H 1 noname 0.0296 47 H26 2.9659 -4.3464 2.8510 H 1 noname 0.0296 48 H27 6.1463 -2.2556 3.0593 H 1 noname 0.0293 49 H28 5.5461 -2.1625 4.8469 H 1 noname 0.0293 50 H29 5.0959 -4.1265 2.6899 H 1 noname 0.0600 51 H30 5.3198 -4.3556 5.5109 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 1 11 9 11 1 12 9 12 1 13 11 10 1 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 1 18 13 17 1 19 14 15 1 20 15 18 1 21 16 19 1 22 18 20 1 23 19 20 1 24 20 21 1 25 4 22 1 26 4 23 1 27 5 24 1 28 6 25 1 29 6 26 1 30 7 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 11 35 1 39 12 36 1 40 12 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 16 42 1 46 17 43 1 47 17 44 1 48 17 45 1 49 18 46 1 50 18 47 1 51 19 48 1 52 19 49 1 53 20 50 1 54 21 51 1 @SUBSTRUCTURE 1 noname 1