@MOLECULE DB02350 46 47 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3763 -2.1025 0.4371 S 1 noname -0.1151 2 O1 -2.3758 -0.8557 0.5668 O.2 1 noname -0.1971 3 O2 -0.0186 -1.6130 1.1410 O.2 1 noname -0.1971 4 N1 -1.1141 -2.3504 -1.3209 N.3 1 noname 0.0167 5 C1 -2.0955 -3.4182 1.4186 C.2 1 noname 0.0067 6 C2 -0.6641 -1.0642 -1.9311 C.3 1 noname 0.1173 7 C3 -0.1883 -3.4675 -1.6864 C.3 1 noname 0.0182 8 C4 -1.2439 -4.1908 2.2715 C.2 1 noname 0.0237 9 C5 -3.5218 -3.5707 1.4147 C.2 1 noname 0.0237 10 C6 0.7633 -0.5709 -1.7842 C.2 1 noname 0.0927 11 C7 -1.3739 -0.8242 -3.2713 C.3 1 noname 0.0358 12 C8 -0.3545 -4.1354 -3.0908 C.3 1 noname -0.0298 13 C9 -1.8353 -5.1379 3.1672 C.2 1 noname -0.0055 14 C10 -4.1203 -4.5119 2.3056 C.2 1 noname -0.0055 15 O3 0.8864 0.4313 -1.0354 O.2 1 noname -0.2755 16 N2 1.9190 -1.0511 -2.3336 N.3 1 noname 0.0174 17 S2 -0.4476 -1.5416 -4.6635 S.3 1 noname -0.1534 18 C11 -1.5468 0.6795 -3.4947 C.3 1 noname -0.0486 19 C12 -2.7376 -1.5123 -3.1834 C.3 1 noname -0.0486 20 C13 -0.1872 -3.3581 -4.4374 C.3 1 noname -0.0048 21 C14 -3.2543 -5.2571 3.1650 C.2 1 noname 0.0291 22 O4 2.1542 -2.0941 -3.1003 O.3 1 noname -0.3184 23 O5 -3.8204 -6.1246 4.0365 O.3 1 noname -0.2737 24 C15 -3.9352 -7.4016 3.4261 C.3 1 noname 0.0423 25 H1 -1.0084 -0.3527 -1.1806 H 1 noname 0.0594 26 H2 0.7964 -3.0002 -1.6944 H 1 noname 0.0445 27 H3 -0.4162 -4.2460 -0.9583 H 1 noname 0.0445 28 H4 -0.1623 -4.0599 2.2394 H 1 noname 0.0640 29 H5 -4.1432 -2.9785 0.7428 H 1 noname 0.0640 30 H6 0.4429 -4.8780 -3.1201 H 1 noname 0.0288 31 H7 -1.3968 -4.4541 -3.1040 H 1 noname 0.0288 32 H8 -1.2238 -5.7496 3.8305 H 1 noname 0.0650 33 H9 -5.2004 -4.6565 2.3290 H 1 noname 0.0650 34 H10 2.7638 -0.5347 -2.1341 H 1 noname 0.1641 35 H11 -1.6050 1.1857 -2.5311 H 1 noname 0.0245 36 H12 -0.6952 1.0637 -4.0560 H 1 noname 0.0245 37 H13 -2.4635 0.8604 -4.0560 H 1 noname 0.0245 38 H14 -3.0088 -1.6491 -2.1366 H 1 noname 0.0245 39 H15 -3.4888 -0.8945 -3.6756 H 1 noname 0.0245 40 H16 -2.6869 -2.4836 -3.6756 H 1 noname 0.0245 41 H17 0.8685 -3.5595 -4.6195 H 1 noname 0.0380 42 H18 -0.9490 -3.8705 -5.0249 H 1 noname 0.0380 43 H19 2.3274 -2.8623 -2.5512 H 1 noname 0.2380 44 H20 -4.0041 -8.1683 4.1978 H 1 noname 0.0535 45 H21 -4.8312 -7.4287 2.8060 H 1 noname 0.0535 46 H22 -3.0584 -7.5880 2.8060 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 2 15 10 16 1 16 11 17 1 17 11 18 1 18 11 19 1 19 12 20 1 20 13 21 2 21 14 21 1 22 16 22 1 23 17 20 1 24 21 23 1 25 23 24 1 26 6 25 1 27 7 26 1 28 7 27 1 29 8 28 1 30 9 29 1 31 12 30 1 32 12 31 1 33 13 32 1 34 14 33 1 35 16 34 1 36 18 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 22 43 1 45 24 44 1 46 24 45 1 47 24 46 1 @SUBSTRUCTURE 1 noname 1