@MOLECULE 50336420 32 34 1 SMALL USER_CHARGES @ATOM 1 O1 3.0479 -0.6121 1.7370 O.2 1 noname -0.2747 2 C1 2.5431 -0.7522 0.6020 C.2 1 noname 0.0985 3 N1 2.9119 -1.8446 -0.2083 N.3 1 noname -0.1248 4 C2 1.5650 0.2174 0.1060 C.2 1 noname 0.0320 5 C3 4.1378 -2.4337 -0.2076 C.2 1 noname 0.0290 6 C4 1.6300 1.5542 0.6109 C.2 1 noname 0.0692 7 C5 0.5150 -0.1802 -0.7732 C.2 1 noname 0.0037 8 C6 4.4410 -3.5043 -1.0159 C.2 1 noname 0.0424 9 C7 5.2895 -2.1281 0.5246 C.2 1 noname -0.0618 10 N2 2.6285 1.9905 1.4606 N.2 1 noname -0.2526 11 C8 0.5764 2.4715 0.2255 C.2 1 noname -0.0228 12 C9 -0.5035 0.7282 -1.1535 C.2 1 noname -0.0406 13 N3 5.7145 -3.8259 -0.7311 N.2 1 noname -0.2934 14 N4 6.2236 -3.0338 0.1683 N.3 1 noname -0.0269 15 C10 2.6746 3.2573 1.9687 C.2 1 noname 0.0606 16 C11 0.6450 3.7786 0.7680 C.2 1 noname 0.0495 17 C12 -0.4734 2.0507 -0.6444 C.2 1 noname -0.0104 18 N5 1.6759 4.1180 1.6051 N.2 1 noname -0.2478 19 C13 3.7481 3.6763 2.8651 C.3 1 noname 0.0675 20 N6 -0.2967 4.6818 0.4630 N.3 1 noname -0.1121 21 H1 2.2372 -2.2408 -0.8470 H 1 noname 0.1375 22 H2 0.4905 -1.1982 -1.1619 H 1 noname 0.0631 23 H3 3.7970 -4.0015 -1.7413 H 1 noname 0.0873 24 H4 5.4338 -1.3245 1.2467 H 1 noname 0.0823 25 H5 -1.2995 0.4140 -1.8286 H 1 noname 0.0623 26 H6 7.1663 -3.1080 0.5230 H 1 noname 0.1747 27 H7 -1.2626 2.7487 -0.9238 H 1 noname 0.0630 28 H8 3.4275 3.5512 3.8994 H 1 noname 0.0312 29 H9 4.6328 3.0663 2.6826 H 1 noname 0.0312 30 H10 3.9855 4.7244 2.6826 H 1 noname 0.0312 31 H11 -0.0461 5.6535 0.3481 H 1 noname 0.1258 32 H12 -1.2571 4.3910 0.3481 H 1 noname 0.1258 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 15 1 15 11 16 2 16 11 17 1 17 12 17 2 18 13 14 1 19 15 18 2 20 15 19 1 21 16 20 1 22 16 18 1 23 3 21 1 24 7 22 1 25 8 23 1 26 9 24 1 27 12 25 1 28 14 26 1 29 17 27 1 30 19 28 1 31 19 29 1 32 19 30 1 33 20 31 1 34 20 32 1 @SUBSTRUCTURE 1 noname 1