@MOLECULE DB04341 50 50 1 SMALL USER_CHARGES @ATOM 1 I1 -0.6097 -1.7917 0.4945 I 1 noname -0.0442 2 C1 0.2193 0.0533 0.1612 C.2 1 noname -0.0236 3 C2 1.5815 0.1680 -0.0905 C.2 1 noname -0.0296 4 C3 -0.5808 1.1897 0.1868 C.2 1 noname -0.0366 5 C4 2.1436 1.4190 -0.3165 C.2 1 noname -0.0427 6 C5 -0.0187 2.4407 -0.0392 C.2 1 noname -0.0519 7 C6 1.3435 2.5554 -0.2909 C.2 1 noname -0.0518 8 C7 3.5744 1.5395 -0.5808 C.3 1 noname 0.0186 9 S1 4.4554 1.7578 0.9736 S.3 1 noname -0.1544 10 C8 6.2194 1.9063 0.6477 C.3 1 noname 0.0240 11 C9 6.9683 2.0919 1.9689 C.3 1 noname 0.1251 12 N1 8.3158 2.2053 1.7200 N.2 1 noname -0.2228 13 C10 6.7330 0.9618 2.8130 C.2 1 noname 0.0337 14 C11 8.9414 3.2610 2.0660 C.2 1 noname 0.0210 15 O1 7.2843 0.9067 4.0111 O.3 1 noname -0.2581 16 N2 5.9906 0.0074 2.4084 N.2 1 noname -0.2149 17 O2 8.2954 4.2451 2.6632 O.3 1 noname -0.2650 18 C12 10.3428 3.3790 1.8071 C.3 1 noname 0.0135 19 C13 5.7643 -1.0792 3.2200 C.3 1 noname 0.1273 20 C14 11.1296 2.8301 2.9990 C.3 1 noname -0.0208 21 C15 4.8895 -2.0254 2.5337 C.2 1 noname 0.1461 22 C16 12.6290 2.9564 2.7220 C.3 1 noname 0.0917 23 O3 3.7855 -2.3316 3.0335 O.2 1 noname -0.2479 24 O4 5.2731 -2.5697 1.3593 O.3 1 noname -0.2127 25 N3 13.3808 2.4319 3.8609 N.3 1 noname -0.3194 26 C17 12.9698 4.3615 2.5193 C.2 1 noname 0.1437 27 O5 13.4718 4.7329 1.4365 O.2 1 noname -0.2496 28 O6 12.7429 5.2596 3.5014 O.3 1 noname -0.2140 29 H1 2.2089 -0.7231 -0.1106 H 1 noname 0.0636 30 H2 -1.6491 1.0998 0.3841 H 1 noname 0.0633 31 H3 -0.6462 3.3318 -0.0191 H 1 noname 0.0623 32 H4 1.7843 3.5364 -0.4681 H 1 noname 0.0625 33 H5 3.8252 0.5754 -1.0232 H 1 noname 0.0430 34 H6 3.6386 2.4475 -1.1804 H 1 noname 0.0430 35 H7 6.5986 0.9598 0.2624 H 1 noname 0.0407 36 H8 6.4120 2.8319 0.1052 H 1 noname 0.0407 37 H9 6.6953 2.9951 2.5145 H 1 noname 0.0650 38 H10 7.4022 -0.0110 4.2672 H 1 noname 0.2196 39 H11 8.3635 4.1414 3.6151 H 1 noname 0.2195 40 H12 10.5379 2.7338 0.9505 H 1 noname 0.0354 41 H13 10.5392 4.4490 1.7394 H 1 noname 0.0354 42 H14 6.7350 -1.5574 3.3510 H 1 noname 0.0624 43 H15 5.2251 -0.6943 4.0856 H 1 noname 0.0624 44 H16 10.9104 3.4795 3.8466 H 1 noname 0.0292 45 H17 10.9090 1.7643 3.0577 H 1 noname 0.0292 46 H18 12.9274 2.4028 1.8317 H 1 noname 0.0571 47 H19 5.2507 -3.5270 1.4279 H 1 noname 0.2213 48 H20 14.3705 2.2507 3.7724 H 1 noname 0.1191 49 H21 12.9105 2.2507 4.7362 H 1 noname 0.1191 50 H22 12.5535 4.7967 4.3208 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 8 9 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 1 16 13 16 2 17 14 17 1 18 14 18 1 19 16 19 1 20 18 20 1 21 19 21 1 22 20 22 1 23 21 23 2 24 21 24 1 25 22 25 1 26 22 26 1 27 26 27 2 28 26 28 1 29 3 29 1 30 4 30 1 31 6 31 1 32 7 32 1 33 8 33 1 34 8 34 1 35 10 35 1 36 10 36 1 37 11 37 1 38 15 38 1 39 17 39 1 40 18 40 1 41 18 41 1 42 19 42 1 43 19 43 1 44 20 44 1 45 20 45 1 46 22 46 1 47 24 47 1 48 25 48 1 49 25 49 1 50 28 50 1 @SUBSTRUCTURE 1 noname 1