@MOLECULE 68289010 41 45 1 SMALL USER_CHARGES @ATOM 1 N1 -1.1646 2.7193 1.3797 N.3 1 noname 0.0622 2 N2 0.2691 1.4221 5.3411 N.3 1 noname -0.1111 3 N3 -0.8839 2.9682 0.1309 N.2 1 noname -0.2049 4 N4 -2.1331 0.6275 2.3582 N.2 1 noname -0.2000 5 N5 -1.1459 1.9618 -0.6508 N.2 1 noname -0.1104 6 N6 2.1214 0.4002 5.9217 N.2 1 noname -0.2315 7 N7 -2.0656 -0.2660 -0.2012 N.2 1 noname -0.1794 8 N8 -3.7588 -1.4863 5.2510 N.3 1 noname -0.0057 9 N9 -4.8399 -1.6728 4.5440 N.2 1 noname -0.2905 10 C1 -0.8733 3.6135 2.4683 C.3 1 noname 0.0288 11 C2 -0.0197 2.8729 3.4662 C.2 1 noname -0.0287 12 C3 -2.1341 4.3674 2.9742 C.3 1 noname -0.0401 13 C4 -1.6602 1.4571 1.4084 C.2 1 noname 0.1460 14 C5 -0.5719 2.2200 4.6192 C.2 1 noname -0.0756 15 C6 1.3723 2.6844 3.1558 C.2 1 noname 0.0005 16 C7 1.5828 1.2409 5.0266 C.2 1 noname -0.0055 17 C8 -1.6281 0.9845 0.1128 C.2 1 noname 0.1238 18 C9 2.2320 1.8605 3.9262 C.2 1 noname 0.0056 19 C10 -2.5880 -0.6455 2.0850 C.2 1 noname 0.0542 20 C11 -0.0321 0.6981 6.4267 C.2 1 noname -0.0906 21 C12 -3.2181 -1.2727 3.1802 C.2 1 noname 0.0227 22 C13 -2.5644 -1.1251 0.7494 C.2 1 noname 0.0290 23 C14 1.1503 0.0527 6.7900 C.2 1 noname 0.0082 24 C15 -2.7012 -1.3224 4.4625 C.2 1 noname -0.0454 25 C16 -4.5590 -1.6433 3.2284 C.2 1 noname 0.0350 26 C17 -3.7181 -1.4621 6.6602 C.3 1 noname -0.0348 27 H1 -0.2868 4.4465 2.0619 H 1 noname 0.0576 28 H2 -1.8571 5.0282 3.7956 H 1 noname 0.0253 29 H3 -2.8737 3.6461 3.3218 H 1 noname 0.0253 30 H4 -2.5561 4.9568 2.1602 H 1 noname 0.0253 31 H5 -1.5480 2.3463 4.8871 H 1 noname 0.0799 32 H6 1.7590 3.1658 2.3439 H 1 noname 0.0627 33 H7 3.2200 1.7261 3.7109 H 1 noname 0.0659 34 H8 -0.9377 0.6322 6.8914 H 1 noname 0.0812 35 H9 -2.8997 -2.0576 0.5076 H 1 noname 0.0863 36 H10 1.2618 -0.5789 7.5831 H 1 noname 0.0853 37 H11 -1.7229 -1.2494 4.7417 H 1 noname 0.0816 38 H12 -5.1836 -1.8455 2.4478 H 1 noname 0.0863 39 H13 -4.0701 -2.4170 7.0503 H 1 noname 0.0453 40 H14 -4.3586 -0.6607 7.0284 H 1 noname 0.0453 41 H15 -2.6939 -1.2897 6.9912 H 1 noname 0.0453 @BOND 1 1 3 1 2 1 10 1 3 1 13 1 4 2 14 1 5 2 16 1 6 2 20 1 7 3 5 2 8 4 13 2 9 4 19 1 10 5 17 1 11 6 16 2 12 6 23 1 13 7 17 2 14 7 22 1 15 8 9 1 16 8 24 1 17 8 26 1 18 9 25 2 19 10 11 1 20 10 12 1 21 10 27 1 22 11 14 2 23 11 15 1 24 12 28 1 25 12 29 1 26 12 30 1 27 13 17 1 28 14 31 1 29 15 18 2 30 15 32 1 31 16 18 1 32 18 33 1 33 19 21 1 34 19 22 2 35 20 23 2 36 20 34 1 37 21 24 2 38 21 25 1 39 22 35 1 40 23 36 1 41 24 37 1 42 25 38 1 43 26 39 1 44 26 40 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1