@MOLECULE DB07486 50 52 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3453 0.3934 -0.5585 S.3 1 noname -0.0932 2 C1 0.1541 -0.0767 0.2320 C.2 1 noname 0.0162 3 C2 -1.4371 2.1514 -0.6780 C.2 1 noname -0.0298 4 C3 1.4298 -0.2311 -0.4305 C.2 1 noname 0.0499 5 C4 -0.0183 -0.2724 1.6168 C.2 1 noname -0.0228 6 C5 -2.5386 2.7085 -1.4053 C.2 1 noname -0.0452 7 C6 -0.4982 3.0262 -0.0400 C.2 1 noname -0.0673 8 C7 2.5944 -0.4230 0.4184 C.2 1 noname 0.0403 9 C8 1.5304 -0.0097 -1.9344 C.3 1 noname 0.4178 10 C9 1.0967 -0.5510 2.4222 C.2 1 noname -0.0327 11 C10 -2.6786 4.1262 -1.4513 C.2 1 noname -0.0292 12 C11 -0.6280 4.4445 -0.0859 C.2 1 noname -0.0578 13 C12 2.3928 -0.5834 1.8605 C.2 1 noname 0.0012 14 C13 3.9690 -0.2875 -0.1738 C.3 1 noname 0.4173 15 F1 1.8004 1.3104 -2.1716 F 1 noname -0.1660 16 F2 0.4343 -0.3678 -2.6732 F 1 noname -0.1660 17 F3 2.4768 -0.7493 -2.5794 F 1 noname -0.1660 18 N1 -3.7185 4.6597 -2.1129 N.3 1 noname -0.1548 19 C14 -1.7403 4.9779 -0.7993 C.2 1 noname -0.0663 20 C15 3.3833 -0.7450 2.8541 C.2 1 noname -0.0073 21 F4 4.8332 -1.3665 -0.0910 F 1 noname -0.1661 22 F5 4.5797 0.8276 0.3391 F 1 noname -0.1661 23 F6 3.7851 -0.0502 -1.5115 F 1 noname -0.1661 24 C16 4.6705 -0.4322 2.6477 C.2 1 noname 0.0291 25 C17 5.8527 -0.5510 3.3544 C.2 1 noname 0.0195 26 O1 5.7766 -0.9883 4.5354 O.2 1 noname -0.2975 27 N2 7.1005 -0.2178 2.7513 N.3 1 noname -0.0672 28 C18 8.3361 -0.4298 3.5272 C.3 1 noname 0.0297 29 C19 7.1780 0.2157 1.3330 C.3 1 noname 0.0297 30 C20 9.5904 0.3611 3.0026 C.3 1 noname 0.0600 31 C21 8.5706 0.6638 0.8366 C.3 1 noname 0.0600 32 O2 9.2858 1.2963 1.9221 O.3 1 noname -0.3786 33 H1 -1.0105 -0.2084 2.0633 H 1 noname 0.0634 34 H2 -3.2568 2.0655 -1.9141 H 1 noname 0.0651 35 H3 0.3457 2.5970 0.5001 H 1 noname 0.0634 36 H4 0.9557 -0.7426 3.4859 H 1 noname 0.0629 37 H5 0.0951 5.0957 0.4052 H 1 noname 0.0623 38 H6 -3.7104 5.6386 -2.3617 H 1 noname 0.1242 39 H7 -4.5088 4.0820 -2.3617 H 1 noname 0.1242 40 H8 -1.8762 6.0583 -0.8472 H 1 noname 0.0639 41 H9 3.1389 -1.1355 3.8420 H 1 noname 0.0630 42 H10 4.7832 0.0312 1.6676 H 1 noname 0.0675 43 H11 8.1045 -0.0352 4.5165 H 1 noname 0.0459 44 H12 8.5554 -1.4900 3.4010 H 1 noname 0.0459 45 H13 6.9242 -0.6759 0.7597 H 1 noname 0.0459 46 H14 6.5393 1.0974 1.2807 H 1 noname 0.0459 47 H15 9.9385 0.9935 3.8194 H 1 noname 0.0580 48 H16 10.2652 -0.3659 2.5507 H 1 noname 0.0580 49 H17 9.1425 -0.2306 0.5895 H 1 noname 0.0580 50 H18 8.4252 1.4421 0.0874 H 1 noname 0.0580 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 6 11 1 11 7 12 2 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 17 1 17 10 13 1 18 11 18 1 19 11 19 2 20 12 19 1 21 13 20 1 22 14 21 1 23 14 22 1 24 14 23 1 25 20 24 2 26 24 25 1 27 25 26 2 28 25 27 1 29 27 28 1 30 27 29 1 31 28 30 1 32 29 31 1 33 30 32 1 34 31 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 10 36 1 39 12 37 1 40 18 38 1 41 18 39 1 42 19 40 1 43 20 41 1 44 24 42 1 45 28 43 1 46 28 44 1 47 29 45 1 48 29 46 1 49 30 47 1 50 30 48 1 51 31 49 1 52 31 50 1 @SUBSTRUCTURE 1 noname 1