@MOLECULE 86346639 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 0.3080 -3.5268 -0.0086 O.2 1 noname -0.2904 2 O2 5.8009 -7.4091 5.8935 O.3 1 noname -0.2189 3 O3 7.2203 -6.1133 6.9747 O.2 1 noname -0.2594 4 N1 0.3181 -2.5825 2.0822 N.3 1 noname -0.0649 5 N2 -2.8600 -3.9503 3.4854 N.3 1 noname -0.3080 6 N3 2.8701 -4.4336 1.9566 N.3 1 noname -0.3031 7 N4 5.1766 -2.8279 3.8524 N.2 1 noname -0.2213 8 C1 -1.0793 -2.7769 2.3255 C.3 1 noname 0.0186 9 C2 -1.4360 -4.0204 3.1572 C.3 1 noname 0.0109 10 C3 0.8529 -1.6111 2.9839 C.3 1 noname 0.0030 11 C4 0.9505 -3.1857 1.0160 C.2 1 noname 0.0492 12 C5 2.3680 -3.5513 0.8903 C.3 1 noname 0.0705 13 C6 2.2594 -1.6822 3.5767 C.3 1 noname -0.0519 14 C7 4.3203 -4.1352 2.0094 C.3 1 noname 0.0384 15 C8 -3.2356 -5.1199 4.2781 C.3 1 noname -0.0136 16 C9 -3.1236 -2.7352 4.2546 C.3 1 noname -0.0136 17 C10 4.9108 -4.0668 3.3689 C.2 1 noname 0.0286 18 C11 5.2268 -5.2007 4.1539 C.2 1 noname 0.0364 19 C12 5.8506 -5.0309 5.4179 C.2 1 noname 0.0197 20 C13 6.0195 -3.7160 5.9138 C.2 1 noname 0.0284 21 C14 5.6601 -2.6333 5.0991 C.2 1 noname 0.0182 22 C15 6.2920 -6.1756 6.1420 C.2 1 noname 0.0871 23 H1 -1.6124 -2.8102 1.3753 H 1 noname 0.0449 24 H2 -1.4532 -1.9440 2.9209 H 1 noname 0.0449 25 H3 -1.2422 -4.9180 2.5700 H 1 noname 0.0443 26 H4 -0.8707 -4.0207 4.0891 H 1 noname 0.0443 27 H5 0.1328 -1.4181 3.7791 H 1 noname 0.0432 28 H6 0.9373 -0.7141 2.3704 H 1 noname 0.0432 29 H7 2.5377 -4.0200 -0.0791 H 1 noname 0.0525 30 H8 2.9791 -2.6526 0.9742 H 1 noname 0.0525 31 H9 2.4217 -0.8256 4.2309 H 1 noname 0.0243 32 H10 2.3658 -2.6028 4.1505 H 1 noname 0.0243 33 H11 2.9942 -1.6689 2.7717 H 1 noname 0.0243 34 H12 2.7326 -5.4091 1.6846 H 1 noname 0.1231 35 H13 4.5190 -3.2036 1.4796 H 1 noname 0.0495 36 H14 4.7811 -4.9811 1.4993 H 1 noname 0.0495 37 H15 -4.2965 -5.0677 4.5227 H 1 noname 0.0394 38 H16 -3.0390 -6.0258 3.7046 H 1 noname 0.0394 39 H17 -2.6511 -5.1383 5.1980 H 1 noname 0.0394 40 H18 -4.1845 -2.6830 4.4991 H 1 noname 0.0394 41 H19 -2.8436 -1.8632 3.6636 H 1 noname 0.0394 42 H20 -2.5391 -2.7536 5.1745 H 1 noname 0.0394 43 H21 5.0382 -6.1416 3.7991 H 1 noname 0.0650 44 H22 6.4146 -3.5313 6.8466 H 1 noname 0.0647 45 H23 5.7572 -1.6926 5.4421 H 1 noname 0.0839 46 H24 6.0604 -8.1744 6.4466 H 1 noname 0.2216 @BOND 1 1 11 2 2 2 22 1 3 2 46 1 4 3 22 2 5 4 8 1 6 4 10 1 7 4 11 1 8 5 9 1 9 5 15 1 10 5 16 1 11 6 12 1 12 6 14 1 13 6 34 1 14 7 17 2 15 7 21 1 16 8 9 1 17 8 23 1 18 8 24 1 19 9 25 1 20 9 26 1 21 10 13 1 22 10 27 1 23 10 28 1 24 11 12 1 25 12 29 1 26 12 30 1 27 13 31 1 28 13 32 1 29 13 33 1 30 14 17 1 31 14 35 1 32 14 36 1 33 15 37 1 34 15 38 1 35 15 39 1 36 16 40 1 37 16 41 1 38 16 42 1 39 17 18 1 40 18 19 2 41 18 43 1 42 19 20 1 43 19 22 1 44 20 21 2 45 20 44 1 46 21 45 1 @SUBSTRUCTURE 1 noname 1