@MOLECULE DB01627 61 62 1 SMALL USER_CHARGES @ATOM 1 S1 -1.4627 -1.2496 1.4704 S.3 1 noname -0.1312 2 C1 0.1113 -0.3405 1.7666 C.3 1 noname 0.1318 3 C2 -1.2273 -3.0487 1.5232 C.3 1 noname -0.0157 4 O1 1.1619 -0.8219 0.8429 O.3 1 noname -0.3563 5 C3 -0.1632 1.1973 1.6967 C.3 1 noname 0.1181 6 C4 2.2464 0.1100 0.5027 C.3 1 noname 0.1126 7 O2 -1.4756 1.6039 2.0900 O.3 1 noname -0.3866 8 C5 0.2456 1.7801 0.3075 C.3 1 noname 0.1118 9 C6 1.7069 1.4250 -0.1454 C.3 1 noname 0.1110 10 C7 3.3176 0.3234 1.6237 C.3 1 noname 0.1070 11 O3 0.0616 3.1823 0.3421 O.3 1 noname -0.3874 12 O4 2.5876 2.5384 0.0598 O.3 1 noname -0.3874 13 N1 3.8409 -0.8757 1.9772 N.2 1 noname -0.2191 14 C8 2.9562 1.0614 2.9333 C.3 1 noname 0.0764 15 C9 5.1067 -1.0060 1.9346 C.2 1 noname 0.0289 16 O5 4.0986 1.1191 3.7748 O.3 1 noname -0.3909 17 C10 1.8328 0.3091 3.6494 C.3 1 noname -0.0367 18 O6 5.8637 -0.0011 1.5352 O.3 1 noname -0.2604 19 C11 5.6985 -2.2336 2.3177 C.3 1 noname 0.0742 20 N2 7.1438 -2.1358 2.1434 N.3 1 noname -0.2957 21 C12 5.5252 -2.5651 3.8069 C.3 1 noname -0.0257 22 C13 7.5686 -3.3917 2.7910 C.3 1 noname 0.0016 23 C14 7.4675 -2.1883 0.7187 C.3 1 noname -0.0126 24 C15 6.6554 -3.5772 4.0215 C.3 1 noname -0.0266 25 C16 6.0783 -4.9942 4.0193 C.3 1 noname -0.0494 26 C17 7.2068 -6.0049 4.2335 C.3 1 noname -0.0558 27 C18 6.6297 -7.4219 4.2313 C.3 1 noname -0.0654 28 H1 0.6820 -0.4458 2.6893 H 1 noname 0.0750 29 H2 -1.1840 -3.3792 2.5610 H 1 noname 0.0344 30 H3 -2.0607 -3.5391 1.0202 H 1 noname 0.0344 31 H4 -0.2958 -3.3082 1.0202 H 1 noname 0.0344 32 H5 0.3868 1.6769 2.5064 H 1 noname 0.0665 33 H6 2.7704 -0.4552 -0.2681 H 1 noname 0.0655 34 H7 -1.5315 1.6212 3.0482 H 1 noname 0.2107 35 H8 -0.4390 1.4140 -0.4576 H 1 noname 0.0657 36 H9 1.7411 1.2980 -1.2274 H 1 noname 0.0657 37 H10 4.1072 0.9090 1.1528 H 1 noname 0.0607 38 H11 0.0228 3.4775 1.2548 H 1 noname 0.2106 39 H12 2.7037 2.6853 1.0014 H 1 noname 0.2106 40 H13 2.6804 2.1005 2.7536 H 1 noname 0.0620 41 H14 3.8203 1.1050 4.6935 H 1 noname 0.2105 42 H15 1.9656 0.3980 4.7276 H 1 noname 0.0257 43 H16 0.8710 0.7361 3.3653 H 1 noname 0.0257 44 H17 1.8614 -0.7429 3.3653 H 1 noname 0.0257 45 H18 6.2120 0.4613 2.3010 H 1 noname 0.2196 46 H19 5.2117 -2.9451 1.6507 H 1 noname 0.0556 47 H20 5.7476 -1.6707 4.3889 H 1 noname 0.0290 48 H21 4.5726 -3.0782 3.9389 H 1 noname 0.0290 49 H22 7.3557 -4.1953 2.0860 H 1 noname 0.0433 50 H23 8.5872 -3.2328 3.1449 H 1 noname 0.0433 51 H24 7.5398 -3.2284 0.4006 H 1 noname 0.0394 52 H25 6.6842 -1.6879 0.1494 H 1 noname 0.0394 53 H26 8.4199 -1.6879 0.5437 H 1 noname 0.0394 54 H27 7.1752 -3.4337 4.9687 H 1 noname 0.0316 55 H28 5.4213 -5.0678 4.8860 H 1 noname 0.0270 56 H29 5.6829 -5.1714 3.0191 H 1 noname 0.0270 57 H30 7.8638 -5.9314 3.3668 H 1 noname 0.0264 58 H31 7.6022 -5.8277 5.2337 H 1 noname 0.0264 59 H32 6.4921 -7.7597 5.2585 H 1 noname 0.0230 60 H33 5.6687 -7.4220 3.7170 H 1 noname 0.0230 61 H34 7.3172 -8.0934 3.7170 H 1 noname 0.0230 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 6 4 1 6 5 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 8 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 10 14 1 15 13 15 2 16 14 16 1 17 14 17 1 18 15 18 1 19 19 15 1 20 19 20 1 21 19 21 1 22 20 22 1 23 20 23 1 24 21 24 1 25 22 24 1 26 24 25 1 27 25 26 1 28 26 27 1 29 2 28 1 30 3 29 1 31 3 30 1 32 3 31 1 33 5 32 1 34 6 33 1 35 7 34 1 36 8 35 1 37 9 36 1 38 10 37 1 39 11 38 1 40 12 39 1 41 14 40 1 42 16 41 1 43 17 42 1 44 17 43 1 45 17 44 1 46 18 45 1 47 19 46 1 48 21 47 1 49 21 48 1 50 22 49 1 51 22 50 1 52 23 51 1 53 23 52 1 54 23 53 1 55 24 54 1 56 25 55 1 57 25 56 1 58 26 57 1 59 26 58 1 60 27 59 1 61 27 60 1 62 27 61 1 @SUBSTRUCTURE 1 noname 1