@MOLECULE 50336406 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 1.5238 -2.1962 -0.6630 O.2 1 noname -0.2747 2 C1 2.1001 -1.1762 -0.2273 C.2 1 noname 0.0978 3 N1 3.4527 -1.2584 0.1811 N.3 1 noname -0.1323 4 C2 1.3831 0.0618 -0.1475 C.2 1 noname 0.0316 5 C3 4.1361 -2.4264 0.1584 C.2 1 noname 0.0000 6 C4 -0.0050 0.0063 0.1658 C.2 1 noname 0.0622 7 C5 2.0533 1.2747 -0.4754 C.2 1 noname 0.0021 8 C6 5.5085 -2.3788 0.4904 C.2 1 noname 0.0177 9 C7 3.5674 -3.7195 -0.1654 C.2 1 noname -0.0203 10 N2 -0.6648 -1.1792 0.4595 N.2 1 noname -0.2537 11 C8 -0.7198 1.2502 0.1515 C.2 1 noname -0.0225 12 C9 1.3332 2.4870 -0.4735 C.2 1 noname -0.0363 13 N3 6.2056 -3.5713 0.4846 N.2 1 noname -0.2564 14 C10 4.2885 -4.9367 -0.1691 C.2 1 noname -0.0275 15 C11 -1.9933 -1.2097 0.7527 C.2 1 noname 0.0545 16 C12 -2.0934 1.1911 0.4581 C.2 1 noname 0.0438 17 C13 -0.0525 2.4735 -0.1599 C.2 1 noname -0.0120 18 C14 2.0050 3.7439 -0.7906 C.3 1 noname -0.0003 19 C15 5.6473 -4.7970 0.1759 C.2 1 noname -0.0040 20 N4 -2.6636 -0.0219 0.7444 N.2 1 noname -0.2488 21 C16 -2.6737 -2.4635 1.0636 C.3 1 noname 0.0665 22 N5 -2.8340 2.3078 0.4696 N.3 1 noname -0.1130 23 C17 6.4933 -5.9864 0.2084 C.3 1 noname 0.0302 24 H1 3.9548 -0.4439 0.5046 H 1 noname 0.1375 25 H2 3.1138 1.2753 -0.7271 H 1 noname 0.0634 26 H3 6.0155 -1.4478 0.7440 H 1 noname 0.0856 27 H4 2.5112 -3.7816 -0.4275 H 1 noname 0.0640 28 H5 3.8370 -5.8975 -0.4161 H 1 noname 0.0642 29 H6 -0.6091 3.4107 -0.1581 H 1 noname 0.0633 30 H7 2.2774 4.2535 0.1336 H 1 noname 0.0279 31 H8 2.9045 3.5387 -1.3711 H 1 noname 0.0279 32 H9 1.3346 4.3777 -1.3711 H 1 noname 0.0279 33 H10 -2.7386 -2.5832 2.1451 H 1 noname 0.0312 34 H11 -3.6774 -2.4472 0.6389 H 1 noname 0.0312 35 H12 -2.1129 -3.2962 0.6389 H 1 noname 0.0312 36 H13 -2.3841 3.2121 0.4740 H 1 noname 0.1258 37 H14 -3.8421 2.2453 0.4740 H 1 noname 0.1258 38 H15 6.6906 -6.2638 1.2439 H 1 noname 0.0295 39 H16 5.9852 -6.8076 -0.2972 H 1 noname 0.0295 40 H17 7.4357 -5.7759 -0.2972 H 1 noname 0.0295 @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 2 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 11 17 1 17 12 18 1 18 12 17 2 19 13 19 2 20 14 19 1 21 15 20 2 22 15 21 1 23 16 22 1 24 16 20 1 25 19 23 1 26 3 24 1 27 7 25 1 28 8 26 1 29 9 27 1 30 14 28 1 31 17 29 1 32 18 30 1 33 18 31 1 34 18 32 1 35 21 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 23 39 1 42 23 40 1 @SUBSTRUCTURE 1 noname 1