@MOLECULE 222665 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 2.4112 0.9125 4.4023 O.2 1 noname -0.2544 2 C1 3.0521 1.8872 3.9529 C.2 1 noname 0.1203 3 N1 3.8899 2.5688 4.8634 N.3 1 noname -0.1231 4 N2 2.8664 2.1896 2.6047 N.3 1 noname -0.1237 5 C2 3.9491 2.1534 6.1616 C.2 1 noname -0.0014 6 C3 1.9373 1.4798 1.9178 C.2 1 noname -0.0050 7 C4 4.8702 2.9286 6.9290 C.2 1 noname -0.0005 8 C5 3.1811 1.0526 6.7331 C.2 1 noname -0.0005 9 C6 2.2889 1.3734 0.5417 C.2 1 noname -0.0221 10 C7 0.7420 0.8782 2.4828 C.2 1 noname -0.0221 11 C8 5.0179 2.5842 8.2987 C.2 1 noname 0.0047 12 C9 3.3488 0.7318 8.0995 C.2 1 noname 0.0047 13 C10 1.4279 0.6410 -0.3017 C.2 1 noname -0.0136 14 C11 -0.1021 0.1405 1.6430 C.2 1 noname -0.0136 15 N3 4.2538 1.5290 8.7583 N.2 1 noname -0.2542 16 C12 0.2473 0.0288 0.2563 C.2 1 noname -0.0183 17 C13 -0.6283 -0.7081 -0.5871 C.2 1 noname 0.0538 18 N4 -1.7255 -1.3134 -0.0537 N.2 1 noname -0.2229 19 N5 -0.4717 -0.8450 -1.9380 N.2 1 noname -0.2476 20 C14 -2.6449 -1.9941 -0.7831 C.2 1 noname 0.0687 21 C15 -1.3272 -1.5395 -2.7527 C.2 1 noname 0.0402 22 N6 -3.7369 -2.3759 -0.0696 N.3 1 noname -0.0809 23 C16 -2.4702 -2.1500 -2.1851 C.2 1 noname 0.0397 24 C17 -3.8262 -3.7112 0.4897 C.3 1 noname 0.0282 25 C18 -4.6731 -1.3223 0.2560 C.3 1 noname 0.0282 26 O2 -3.3501 -2.8452 -2.9367 O.3 1 noname -0.2606 27 C19 -4.4497 -3.7076 1.9226 C.3 1 noname 0.0599 28 C20 -4.6608 -1.1624 1.8021 C.3 1 noname 0.0599 29 C21 -4.3619 -1.9696 -3.4123 C.3 1 noname 0.0425 30 O3 -4.5410 -2.4000 2.5719 O.3 1 noname -0.3786 31 H1 4.4516 3.3603 4.5837 H 1 noname 0.1385 32 H2 3.3954 2.9099 2.1342 H 1 noname 0.1385 33 H3 5.4366 3.7487 6.4878 H 1 noname 0.0655 34 H4 2.4799 0.4682 6.1373 H 1 noname 0.0655 35 H5 3.1912 1.8391 0.1453 H 1 noname 0.0639 36 H6 0.4788 0.9802 3.5357 H 1 noname 0.0639 37 H7 5.6934 3.1108 8.9728 H 1 noname 0.0839 38 H8 2.8182 -0.0727 8.6088 H 1 noname 0.0839 39 H9 1.6695 0.5503 -1.3608 H 1 noname 0.0630 40 H10 -0.9967 -0.3286 2.0527 H 1 noname 0.0630 41 H11 -1.1057 -1.6041 -3.8180 H 1 noname 0.0869 42 H12 -4.5143 -4.2433 -0.1671 H 1 noname 0.0459 43 H13 -2.7926 -4.0449 0.5815 H 1 noname 0.0459 44 H14 -4.2700 -0.4120 -0.1880 H 1 noname 0.0459 45 H15 -5.6551 -1.6869 -0.0451 H 1 noname 0.0459 46 H16 -5.4874 -4.0229 1.8140 H 1 noname 0.0580 47 H17 -3.7719 -4.2741 2.5611 H 1 noname 0.0580 48 H18 -3.7570 -0.6059 2.0503 H 1 noname 0.0580 49 H19 -5.6377 -0.7682 2.0820 H 1 noname 0.0580 50 H20 -4.8810 -1.5203 -2.5657 H 1 noname 0.0535 51 H21 -3.9082 -1.1852 -4.0182 H 1 noname 0.0535 52 H22 -5.0730 -2.5311 -4.0182 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 23 1 26 22 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 27 30 1 33 28 30 1 34 3 31 1 35 4 32 1 36 7 33 1 37 8 34 1 38 9 35 1 39 10 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 14 40 1 44 21 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 27 46 1 50 27 47 1 51 28 48 1 52 28 49 1 53 29 50 1 54 29 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1