@MOLECULE 50336414 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 1.5238 -2.1962 -0.6630 O.2 1 noname -0.2746 2 C1 2.1001 -1.1762 -0.2273 C.2 1 noname 0.0976 3 N1 3.4527 -1.2584 0.1811 N.3 1 noname -0.1322 4 C2 1.3831 0.0618 -0.1475 C.2 1 noname 0.0279 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 0.0689 7 C5 2.0533 1.2747 -0.4754 C.2 1 noname 0.0072 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 -0.2602 11 C8 -0.7198 1.2502 0.1515 C.2 1 noname -0.0312 12 C9 1.3332 2.4870 -0.4735 C.2 1 noname -0.0435 13 C10 3.4742 1.2631 -0.8109 C.3 1 noname 0.0105 14 N3 6.2056 -3.5713 0.4846 N.2 1 noname -0.2564 15 C11 4.2885 -4.9367 -0.1691 C.2 1 noname -0.0275 16 C12 -1.9933 -1.2097 0.7527 C.2 1 noname 0.0591 17 C13 -2.0934 1.1911 0.4581 C.2 1 noname 0.0477 18 C14 -0.0525 2.4735 -0.1599 C.2 1 noname -0.0110 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 -0.2556 21 C16 -2.6737 -2.4635 1.0636 C.3 1 noname 0.0674 22 N5 -2.8340 2.3078 0.4696 N.3 1 noname -0.1122 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 6.0155 -1.4478 0.7440 H 1 noname 0.0856 26 H3 2.5112 -3.7816 -0.4275 H 1 noname 0.0640 27 H4 1.8409 3.4218 -0.7111 H 1 noname 0.0625 28 H5 4.0639 1.2583 0.1057 H 1 noname 0.0280 29 H6 3.7025 0.3713 -1.3945 H 1 noname 0.0280 30 H7 3.7170 2.1512 -1.3945 H 1 noname 0.0280 31 H8 3.8370 -5.8975 -0.4161 H 1 noname 0.0642 32 H9 -0.6091 3.4107 -0.1581 H 1 noname 0.0630 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 7 13 1 13 8 14 1 14 9 15 2 15 10 16 1 16 11 17 2 17 11 18 1 18 12 18 2 19 14 19 2 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 20 1 25 19 23 1 26 3 24 1 27 8 25 1 28 9 26 1 29 12 27 1 30 13 28 1 31 13 29 1 32 13 30 1 33 15 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