@MOLECULE 111652 51 53 1 SMALL USER_CHARGES @ATOM 1 O1 4.7927 -3.3314 2.8476 O.3 1 noname -0.3842 2 C1 4.3177 -3.6199 4.1543 C.3 1 noname 0.0492 3 C2 6.1920 -3.5665 2.7901 C.3 1 noname 0.0356 4 C3 2.8100 -3.3667 4.2163 C.3 1 noname -0.0154 5 C4 2.0834 -4.2884 3.1820 C.3 1 noname -0.0349 6 C5 2.3403 -3.3797 5.7075 C.3 1 noname -0.0349 7 C6 0.6796 -4.8393 3.6184 C.3 1 noname 0.0049 8 C7 1.2732 -4.4647 6.0284 C.3 1 noname 0.0049 9 N1 0.2823 -4.5292 4.9800 N.3 1 noname -0.0900 10 C8 -0.9819 -4.1293 5.3128 C.2 1 noname 0.0563 11 N2 -1.1653 -2.7756 5.4526 N.2 1 noname -0.2405 12 C9 -2.0378 -5.0432 5.6133 C.2 1 noname 0.0226 13 C10 -2.3243 -2.2330 5.9177 C.2 1 noname 0.0409 14 C11 -1.9170 -6.3335 5.4690 C.1 1 noname -0.0112 15 C12 -3.2343 -4.4614 6.1013 C.2 1 noname 0.0318 16 N3 -3.3250 -3.1032 6.2375 N.2 1 noname -0.2612 17 C13 -1.7906 -7.5065 5.3247 C.1 1 noname -0.0264 18 C14 -4.3678 -5.3097 6.4579 C.3 1 noname 0.0469 19 C15 -1.6514 -8.7662 5.1683 C.2 1 noname -0.0258 20 C16 -4.2631 -5.7079 7.9315 C.3 1 noname -0.0597 21 C17 -0.4707 -9.2761 4.5557 C.2 1 noname 0.0130 22 C18 -2.6844 -9.6526 5.6110 C.2 1 noname -0.0243 23 N4 -0.3692 -10.6419 4.4105 N.2 1 noname -0.2633 24 C19 -2.5513 -11.0655 5.4471 C.2 1 noname -0.0315 25 C20 -1.3533 -11.5279 4.8294 C.2 1 noname 0.0173 26 N5 -1.1727 -12.8433 4.6491 N.3 1 noname -0.1209 27 H1 4.4869 -4.6873 4.2962 H 1 noname 0.0569 28 H2 4.8083 -2.8987 4.8079 H 1 noname 0.0569 29 H3 6.5911 -3.6335 3.8022 H 1 noname 0.0529 30 H4 6.3820 -4.5009 2.2619 H 1 noname 0.0529 31 H5 6.6769 -2.7455 2.2619 H 1 noname 0.0529 32 H6 2.5470 -2.3629 3.8828 H 1 noname 0.0327 33 H7 1.8900 -3.6537 2.3173 H 1 noname 0.0283 34 H8 2.7213 -5.1666 3.0816 H 1 noname 0.0283 35 H9 3.2187 -3.6480 6.2945 H 1 noname 0.0283 36 H10 1.8459 -2.4225 5.8727 H 1 noname 0.0283 37 H11 -0.0661 -4.3322 3.0061 H 1 noname 0.0435 38 H12 0.7463 -5.9272 3.6064 H 1 noname 0.0435 39 H13 1.7690 -5.4353 6.0130 H 1 noname 0.0435 40 H14 0.7287 -4.1448 6.9168 H 1 noname 0.0435 41 H15 -2.4451 -1.1554 6.0285 H 1 noname 0.1062 42 H16 -5.2551 -4.6864 6.3476 H 1 noname 0.0329 43 H17 -4.2619 -6.2171 5.8634 H 1 noname 0.0329 44 H18 -4.2571 -6.7947 8.0147 H 1 noname 0.0234 45 H19 -3.3410 -5.3063 8.3517 H 1 noname 0.0234 46 H20 -5.1164 -5.3063 8.4779 H 1 noname 0.0234 47 H21 0.3380 -8.6347 4.2054 H 1 noname 0.0853 48 H22 -3.5820 -9.2473 6.0780 H 1 noname 0.0637 49 H23 -3.3262 -11.7573 5.7774 H 1 noname 0.0656 50 H24 -1.9711 -13.4581 4.5812 H 1 noname 0.1257 51 H25 -0.2380 -13.2201 4.5812 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 3 18 15 18 1 19 15 16 1 20 17 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 25 26 1 29 2 27 1 30 2 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 4 32 1 35 5 33 1 36 5 34 1 37 6 35 1 38 6 36 1 39 7 37 1 40 7 38 1 41 8 39 1 42 8 40 1 43 13 41 1 44 18 42 1 45 18 43 1 46 20 44 1 47 20 45 1 48 20 46 1 49 21 47 1 50 22 48 1 51 24 49 1 52 26 50 1 53 26 51 1 @SUBSTRUCTURE 1 noname 1