@MOLECULE 50394877 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0087 -1.3710 -0.3492 O.3 1 noname -0.1703 2 C1 -2.0298 -2.4984 0.4615 C.2 1 noname 0.0821 3 C2 -0.9299 -0.6238 -0.6983 C.2 1 noname 0.0246 4 N1 -3.3699 -2.6902 0.6650 N.2 1 noname -0.2148 5 C3 -1.0701 -3.4499 1.0367 C.2 1 noname 0.0377 6 C4 -0.2071 0.1896 0.2269 C.2 1 noname -0.0040 7 C5 -0.4772 -0.6840 -2.0500 C.2 1 noname -0.0107 8 C6 -3.9257 -3.7230 1.3601 C.2 1 noname 0.0091 9 C7 0.3890 -3.4876 0.9982 C.2 1 noname 0.0267 10 C8 -1.6930 -4.5301 1.7615 C.2 1 noname -0.0094 11 C9 1.0329 0.7420 -0.1387 C.2 1 noname -0.0803 12 C10 -0.4410 0.4993 1.5606 C.2 1 noname -0.0279 13 C11 0.7451 -0.0604 -2.4322 C.2 1 noname -0.0376 14 C12 -3.0828 -4.6944 1.9336 C.2 1 noname -0.0294 15 N2 1.0799 -4.5489 1.5667 N.2 1 noname -0.2378 16 C13 1.1577 -2.4571 0.4114 C.2 1 noname -0.0263 17 N3 1.5755 1.3099 0.9504 N.3 1 noname -0.0794 18 C14 1.5314 0.6321 -1.4662 C.2 1 noname -0.0460 19 C15 0.7027 1.1871 1.9746 C.2 1 noname -0.1167 20 C16 2.4427 -4.6697 1.6264 C.2 1 noname 0.0828 21 C17 2.5659 -2.5420 0.4698 C.2 1 noname 0.0131 22 N4 3.1445 -3.6308 1.0685 N.2 1 noname -0.2479 23 N5 3.0468 -5.7255 2.1885 N.3 1 noname -0.0799 24 C18 3.3949 -1.4839 -0.1001 C.3 1 noname 0.0349 25 H1 -1.0704 -1.2110 -2.7974 H 1 noname 0.0650 26 H2 -5.0106 -3.7708 1.4543 H 1 noname 0.0840 27 H3 -1.0578 -5.2885 2.2192 H 1 noname 0.0631 28 H4 -1.3248 0.2568 2.1508 H 1 noname 0.0643 29 H5 1.0801 -0.1134 -3.4681 H 1 noname 0.0624 30 H6 -3.4898 -5.5396 2.4886 H 1 noname 0.0639 31 H7 0.6732 -1.6119 -0.0775 H 1 noname 0.0664 32 H8 2.4824 1.7526 0.9920 H 1 noname 0.1522 33 H9 2.4930 1.0682 -1.7367 H 1 noname 0.0642 34 H10 0.8909 1.5796 2.9739 H 1 noname 0.0789 35 H11 2.5153 -6.5578 2.4004 H 1 noname 0.1273 36 H12 4.0337 -5.6889 2.4004 H 1 noname 0.1273 37 H13 3.8485 -0.9048 0.7042 H 1 noname 0.0295 38 H14 4.1781 -1.9273 -0.7150 H 1 noname 0.0295 39 H15 2.7769 -0.8296 -0.7150 H 1 noname 0.0295 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 5 9 1 9 5 10 2 10 6 11 1 11 6 12 1 12 7 13 2 13 8 14 2 14 9 15 2 15 9 16 1 16 10 14 1 17 11 17 1 18 11 18 2 19 12 19 2 20 13 18 1 21 15 20 1 22 16 21 2 23 17 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 22 1 28 7 25 1 29 8 26 1 30 10 27 1 31 12 28 1 32 13 29 1 33 14 30 1 34 16 31 1 35 17 32 1 36 18 33 1 37 19 34 1 38 23 35 1 39 23 36 1 40 24 37 1 41 24 38 1 42 24 39 1 @SUBSTRUCTURE 1 noname 1