@MOLECULE 135661 55 59 1 SMALL USER_CHARGES @ATOM 1 O1 6.4156 4.6156 -1.6859 O.2 1 noname -0.2885 2 C1 5.3549 4.6278 -1.0246 C.2 1 noname 0.0523 3 N1 4.4968 3.6026 -1.1155 N.3 1 noname -0.0621 4 C2 5.0510 5.7591 -0.1531 C.3 1 noname 0.1025 5 C3 3.2284 3.6318 -0.3157 C.3 1 noname 0.0191 6 C4 4.8230 2.4479 -2.0149 C.3 1 noname 0.0191 7 N2 6.0991 5.8908 0.8577 N.3 1 noname -0.3184 8 C5 4.9819 7.0405 -0.9861 C.3 1 noname 0.0668 9 C6 2.5679 2.2424 -0.0322 C.3 1 noname 0.0179 10 C7 3.7212 1.3553 -2.1129 C.3 1 noname 0.0179 11 O2 4.6864 8.1408 -0.1385 O.3 1 noname -0.3941 12 N3 3.1662 1.1597 -0.7901 N.3 1 noname -0.0894 13 C8 3.4018 -0.0439 -0.2190 C.2 1 noname 0.0495 14 N4 4.6792 -0.1832 0.2188 N.2 1 noname -0.2421 15 C9 2.5096 -1.1484 -0.1424 C.2 1 noname 0.0117 16 C10 5.1485 -1.3442 0.6911 C.2 1 noname 0.0591 17 N5 3.0017 -2.3146 0.3544 N.2 1 noname -0.2344 18 C11 4.2822 -2.4812 0.7721 C.2 1 noname 0.0171 19 C12 6.4876 -1.4218 1.0746 C.2 1 noname 0.0069 20 C13 4.6999 -3.7388 1.2586 C.2 1 noname -0.0091 21 C14 6.9844 -2.6734 1.5712 C.2 1 noname -0.0269 22 C15 6.0553 -3.7933 1.6501 C.2 1 noname -0.0360 23 C16 8.3723 -2.8023 1.9793 C.2 1 noname -0.0205 24 C17 8.8474 -4.0610 2.4793 C.2 1 noname 0.0109 25 C18 9.2981 -1.6920 1.8971 C.2 1 noname -0.0264 26 C19 10.1941 -4.1428 2.8636 C.2 1 noname 0.0438 27 C20 10.6533 -1.7468 2.2757 C.2 1 noname 0.0022 28 N6 10.8599 -5.1937 3.3534 N.2 1 noname -0.2007 29 C21 11.0276 -3.0213 2.7539 C.2 1 noname 0.0272 30 C22 12.1170 -4.7316 3.5526 C.2 1 noname 0.1318 31 O3 12.2272 -3.4218 3.1936 O.3 1 noname -0.3546 32 N7 13.1242 -5.4685 4.0406 N.3 1 noname -0.0643 33 H1 4.1097 5.5521 0.3560 H 1 noname 0.0584 34 H2 3.5253 4.0315 0.6539 H 1 noname 0.0449 35 H3 2.5241 4.1823 -0.9396 H 1 noname 0.0449 36 H4 4.9091 2.8848 -3.0098 H 1 noname 0.0449 37 H5 5.6868 1.9698 -1.5530 H 1 noname 0.0449 38 H6 6.5702 5.0685 1.2069 H 1 noname 0.1192 39 H7 6.3519 6.8042 1.2069 H 1 noname 0.1192 40 H8 5.9773 7.2389 -1.3837 H 1 noname 0.0585 41 H9 4.1313 6.9579 -1.6627 H 1 noname 0.0585 42 H10 2.7707 1.9921 1.0091 H 1 noname 0.0448 43 H11 1.5397 2.2916 -0.3907 H 1 noname 0.0448 44 H12 2.9068 1.7453 -2.7235 H 1 noname 0.0448 45 H13 4.1983 0.4120 -2.3788 H 1 noname 0.0448 46 H14 4.7599 7.8669 0.7786 H 1 noname 0.2101 47 H15 1.4675 -1.1021 -0.4588 H 1 noname 0.0873 48 H16 7.1210 -0.5388 0.9895 H 1 noname 0.0652 49 H17 4.0312 -4.5968 1.3263 H 1 noname 0.0646 50 H18 6.4034 -4.7521 2.0342 H 1 noname 0.0629 51 H19 8.2007 -4.9342 2.5652 H 1 noname 0.0652 52 H20 8.9446 -0.7331 1.5178 H 1 noname 0.0630 53 H21 11.3350 -0.8991 2.2065 H 1 noname 0.0651 54 H22 12.9873 -6.4521 4.2245 H 1 noname 0.1278 55 H23 14.0202 -5.0402 4.2245 H 1 noname 0.1278 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 6 10 1 10 8 11 1 11 9 12 1 12 10 12 1 13 12 13 1 14 13 14 2 15 13 15 1 16 14 16 1 17 15 17 2 18 16 18 1 19 16 19 2 20 17 18 1 21 18 20 2 22 19 21 1 23 20 22 1 24 21 23 1 25 21 22 2 26 23 24 2 27 23 25 1 28 24 26 1 29 25 27 2 30 26 28 1 31 26 29 2 32 27 29 1 33 28 30 2 34 29 31 1 35 30 32 1 36 30 31 1 37 4 33 1 38 5 34 1 39 5 35 1 40 6 36 1 41 6 37 1 42 7 38 1 43 7 39 1 44 8 40 1 45 8 41 1 46 9 42 1 47 9 43 1 48 10 44 1 49 10 45 1 50 11 46 1 51 15 47 1 52 19 48 1 53 20 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 27 53 1 58 32 54 1 59 32 55 1 @SUBSTRUCTURE 1 noname 1