@MOLECULE 115983 58 61 1 SMALL USER_CHARGES @ATOM 1 O1 2.6232 -0.5319 6.2650 O.2 1 noname -0.2946 2 C1 2.3423 0.2280 5.3130 C.2 1 noname 0.0159 3 N1 2.9702 1.5757 5.1887 N.3 1 noname -0.0660 4 C2 1.3791 -0.1751 4.2732 C.2 1 noname -0.0086 5 C3 3.6264 1.9214 6.4821 C.3 1 noname 0.0187 6 C4 2.2034 2.6787 4.4830 C.3 1 noname 0.0187 7 C5 1.8544 -0.7119 3.0380 C.2 1 noname -0.0069 8 C6 0.0086 0.1090 4.5508 C.2 1 noname -0.0110 9 C7 2.7104 2.7387 7.4519 C.3 1 noname 0.0086 10 C8 1.6804 3.8398 5.3757 C.3 1 noname 0.0086 11 C9 0.8940 -0.9476 2.0152 C.2 1 noname -0.0240 12 C10 3.2695 -1.0069 2.8332 C.3 1 noname 0.0087 13 C11 -0.9302 -0.1297 3.5128 C.2 1 noname -0.0274 14 N2 1.5483 3.4250 6.7984 N.3 1 noname -0.3141 15 C12 -0.4987 -0.6628 2.2315 C.2 1 noname -0.0146 16 C13 -1.4848 -0.9050 1.1971 C.2 1 noname 0.0474 17 N3 -2.6010 -0.1021 1.2704 N.2 1 noname -0.2232 18 C14 -1.4206 -1.8994 0.1521 C.2 1 noname 0.0397 19 C15 -3.6803 -0.1992 0.4432 C.2 1 noname 0.0453 20 C16 -0.4520 -2.7655 -0.1133 C.1 1 noname -0.0102 21 C17 -2.5488 -1.9840 -0.6868 C.2 1 noname 0.0368 22 N4 -3.6205 -1.1594 -0.5231 N.2 1 noname -0.2318 23 C18 0.4116 -3.5635 -0.3860 C.1 1 noname -0.0269 24 C19 -2.5700 -2.9779 -1.7561 C.3 1 noname 0.0467 25 C20 1.3750 -4.4363 -0.6725 C.2 1 noname -0.0258 26 C21 -3.7514 -3.9272 -1.5466 C.3 1 noname -0.0597 27 C22 2.6359 -4.3558 -0.0022 C.2 1 noname 0.0129 28 C23 1.1792 -5.4717 -1.6470 C.2 1 noname -0.0243 29 N5 3.5997 -5.2880 -0.3358 N.2 1 noname -0.2633 30 C24 2.1891 -6.4236 -1.9753 C.2 1 noname -0.0315 31 C25 3.4188 -6.2870 -1.2724 C.2 1 noname 0.0173 32 N6 4.4190 -7.1427 -1.5235 N.3 1 noname -0.1209 33 H1 3.8197 0.9632 6.9643 H 1 noname 0.0449 34 H2 4.4575 2.5723 6.2106 H 1 noname 0.0449 35 H3 2.9275 3.1298 3.8045 H 1 noname 0.0449 36 H4 1.3152 2.1883 4.0846 H 1 noname 0.0449 37 H5 -0.3093 0.4940 5.5197 H 1 noname 0.0631 38 H6 2.2592 2.0158 8.1316 H 1 noname 0.0441 39 H7 3.3245 3.5482 7.8465 H 1 noname 0.0441 40 H8 2.4439 4.6178 5.3692 H 1 noname 0.0441 41 H9 0.6674 4.0676 5.0439 H 1 noname 0.0441 42 H10 1.2278 -1.3496 1.0586 H 1 noname 0.0632 43 H11 3.7629 -1.1098 3.7997 H 1 noname 0.0280 44 H12 3.3694 -1.9369 2.2734 H 1 noname 0.0280 45 H13 3.7328 -0.1944 2.2734 H 1 noname 0.0280 46 H14 -1.9802 0.0959 3.6991 H 1 noname 0.0629 47 H15 0.6939 3.6043 7.3062 H 1 noname 0.1223 48 H16 -4.5450 0.4559 0.5487 H 1 noname 0.1061 49 H17 -2.7522 -2.4237 -2.6769 H 1 noname 0.0329 50 H18 -1.6556 -3.5601 -1.6424 H 1 noname 0.0329 51 H19 -3.9222 -4.0645 -0.4789 H 1 noname 0.0234 52 H20 -4.6443 -3.5030 -2.0058 H 1 noname 0.0234 53 H21 -3.5293 -4.8905 -2.0058 H 1 noname 0.0234 54 H22 2.8582 -3.5979 0.7490 H 1 noname 0.0853 55 H23 0.2203 -5.5381 -2.1609 H 1 noname 0.0637 56 H24 2.0309 -7.2064 -2.7171 H 1 noname 0.0656 57 H25 4.2273 -8.1298 -1.6181 H 1 noname 0.1257 58 H26 5.3645 -6.8005 -1.6181 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 3 25 21 24 1 26 21 22 1 27 23 25 1 28 24 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 5 33 1 37 5 34 1 38 6 35 1 39 6 36 1 40 8 37 1 41 9 38 1 42 9 39 1 43 10 40 1 44 10 41 1 45 11 42 1 46 12 43 1 47 12 44 1 48 12 45 1 49 13 46 1 50 14 47 1 51 19 48 1 52 24 49 1 53 24 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 30 56 1 60 32 57 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1