@MOLECULE 151014 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0356 -3.0630 -2.4811 O.3 1 noname -0.3786 2 C1 -1.3740 -2.8756 -1.9189 C.3 1 noname 0.0600 3 C2 0.9539 -3.9231 -1.8289 C.3 1 noname 0.0600 4 C3 -1.4635 -2.9486 -0.3588 C.3 1 noname 0.0296 5 C4 0.5652 -4.4487 -0.4142 C.3 1 noname 0.0296 6 N1 -0.2437 -3.4322 0.2418 N.3 1 noname -0.0568 7 C5 0.2314 -2.8157 1.3629 C.2 1 noname 0.0823 8 N2 1.5108 -2.3817 1.2830 N.2 1 noname -0.2686 9 N3 -0.4551 -2.5874 2.5290 N.2 1 noname -0.2605 10 C6 2.1733 -1.7791 2.2749 C.2 1 noname 0.0705 11 C7 0.1620 -1.9523 3.5444 C.2 1 noname 0.1131 12 N4 3.4673 -1.5694 2.0594 N.3 1 noname -0.0794 13 C8 1.4750 -1.5322 3.4540 C.2 1 noname -0.0242 14 N5 -0.2912 -1.6124 4.7393 N.3 1 noname 0.0237 15 C9 3.8828 -0.3023 1.4930 C.3 1 noname 0.0282 16 C10 4.2785 -2.7671 2.1237 C.3 1 noname 0.0282 17 N6 1.8521 -0.9489 4.5698 N.2 1 noname -0.2200 18 C11 0.7506 -0.9947 5.3437 C.2 1 noname -0.0264 19 C12 5.1232 -0.4759 0.5589 C.3 1 noname 0.0599 20 C13 4.7322 -3.0403 0.6647 C.3 1 noname 0.0599 21 C14 0.6982 -0.4403 6.6509 C.2 1 noname 0.0071 22 O2 5.2304 -1.8315 -0.0192 O.3 1 noname -0.3786 23 C15 1.8314 0.2086 7.2433 C.2 1 noname 0.0186 24 C16 -0.5135 -0.5165 7.4239 C.2 1 noname -0.0233 25 C17 1.7521 0.7433 8.5320 C.2 1 noname -0.0496 26 C18 3.1387 0.4606 6.7927 C.2 1 noname 0.0336 27 C19 -0.5840 0.0351 8.7442 C.2 1 noname -0.0388 28 N7 2.9516 1.2815 8.8237 N.3 1 noname -0.0150 29 C20 0.5603 0.6749 9.3130 C.2 1 noname -0.0285 30 N8 3.7608 1.1135 7.8017 N.2 1 noname -0.2939 31 H1 -1.6421 -1.8579 -2.2025 H 1 noname 0.0580 32 H2 -1.9464 -3.7182 -2.3069 H 1 noname 0.0580 33 H3 1.0191 -4.7954 -2.4792 H 1 noname 0.0580 34 H4 1.8216 -3.2772 -1.6947 H 1 noname 0.0580 35 H5 -1.5680 -1.9295 0.0134 H 1 noname 0.0459 36 H6 -2.2112 -3.7004 -0.1063 H 1 noname 0.0459 37 H7 -0.0864 -5.3134 -0.5399 H 1 noname 0.0459 38 H8 1.4758 -4.5340 0.1788 H 1 noname 0.0459 39 H9 -1.2168 -1.7845 5.1048 H 1 noname 0.1559 40 H10 3.0445 0.0187 0.8748 H 1 noname 0.0459 41 H11 4.1925 0.3002 2.3469 H 1 noname 0.0459 42 H12 5.1550 -2.5157 2.7208 H 1 noname 0.0459 43 H13 3.6163 -3.5730 2.4403 H 1 noname 0.0459 44 H14 4.9731 0.1829 -0.2964 H 1 noname 0.0580 45 H15 6.0102 -0.3658 1.1826 H 1 noname 0.0580 46 H16 5.5908 -3.7095 0.7186 H 1 noname 0.0580 47 H17 3.8446 -3.3365 0.1057 H 1 noname 0.0580 48 H18 -1.3939 -1.0009 7.0016 H 1 noname 0.0630 49 H19 3.5881 0.1976 5.8351 H 1 noname 0.0863 50 H20 -1.5091 -0.0321 9.3166 H 1 noname 0.0623 51 H21 3.2074 1.7441 9.6843 H 1 noname 0.1754 52 H22 0.5249 1.0997 10.3162 H 1 noname 0.0643 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 2 12 10 12 1 13 10 13 2 14 11 14 1 15 11 13 1 16 12 15 1 17 12 16 1 18 13 17 1 19 14 18 1 20 15 19 1 21 16 20 1 22 17 18 2 23 18 21 1 24 19 22 1 25 20 22 1 26 21 23 2 27 21 24 1 28 23 25 1 29 23 26 1 30 24 27 2 31 25 28 1 32 25 29 2 33 26 30 2 34 27 29 1 35 28 30 1 36 2 31 1 37 2 32 1 38 3 33 1 39 3 34 1 40 4 35 1 41 4 36 1 42 5 37 1 43 5 38 1 44 14 39 1 45 15 40 1 46 15 41 1 47 16 42 1 48 16 43 1 49 19 44 1 50 19 45 1 51 20 46 1 52 20 47 1 53 24 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 29 52 1 @SUBSTRUCTURE 1 noname 1