@MOLECULE 50306627 64 69 1 SMALL USER_CHARGES @ATOM 1 O1 8.6568 0.6531 -8.1171 O.2 1 noname -0.2994 2 C1 7.8075 1.2326 -7.4062 C.2 1 noname 0.1326 3 C2 8.2022 2.3638 -6.4020 C.3 1 noname 0.0079 4 C3 6.2901 0.8691 -7.4692 C.3 1 noname 0.0079 5 C4 7.2522 2.5656 -5.1887 C.3 1 noname -0.0255 6 C5 5.3099 1.9510 -6.9675 C.3 1 noname -0.0255 7 C6 5.7318 2.5092 -5.5684 C.3 1 noname 0.0482 8 N1 4.9798 1.8043 -4.6257 N.3 1 noname 0.0477 9 N2 4.9533 0.5059 -4.4168 N.2 1 noname -0.2884 10 C7 4.0942 2.4061 -3.8395 C.2 1 noname 0.1132 11 C8 4.0304 0.1855 -3.4922 C.2 1 noname 0.0335 12 N3 3.7900 3.7320 -3.7123 N.2 1 noname -0.2427 13 C9 3.4804 1.4065 -3.1068 C.2 1 noname -0.0166 14 C10 2.8521 4.1417 -2.8178 C.2 1 noname 0.0746 15 C11 2.5043 1.8224 -2.1636 C.2 1 noname 0.0577 16 N4 2.2444 3.1696 -2.0693 N.2 1 noname -0.2583 17 C12 2.5253 5.4846 -2.6699 C.2 1 noname -0.0184 18 N5 1.8455 0.9818 -1.3186 N.3 1 noname -0.0864 19 C13 1.5609 5.8674 -1.7449 C.2 1 noname -0.0118 20 C14 3.1628 6.4447 -3.4470 C.2 1 noname -0.0118 21 C15 0.3863 1.1090 -1.2684 C.3 1 noname 0.0310 22 C16 2.6436 0.1090 -0.4505 C.3 1 noname 0.0310 23 C17 1.2341 7.2103 -1.5970 C.2 1 noname -0.0222 24 C18 2.8359 7.7876 -3.2991 C.2 1 noname -0.0222 25 C19 -0.2140 0.4131 -0.0021 C.3 1 noname 0.0713 26 C20 1.7905 -0.4842 0.7199 C.3 1 noname 0.0713 27 C21 1.8716 8.1704 -2.3742 C.2 1 noname -0.0033 28 O2 0.7577 0.4699 1.0719 O.3 1 noname -0.3721 29 C22 -0.3774 -1.1038 -0.2041 C.3 1 noname -0.0229 30 C23 0.9639 -1.7025 0.2709 C.3 1 noname -0.0229 31 N6 1.5565 9.4650 -2.2316 N.3 1 noname -0.1344 32 C24 0.3192 9.8160 -1.8555 C.2 1 noname 0.0375 33 O3 0.0253 11.0236 -1.7225 O.2 1 noname -0.2749 34 N7 -0.6031 8.8723 -1.6220 N.3 1 noname -0.0607 35 C25 -1.9050 9.2416 -1.2262 C.3 1 noname -0.0076 36 H1 9.1533 2.0509 -5.9714 H 1 noname 0.0347 37 H2 8.1404 3.2916 -6.9709 H 1 noname 0.0347 38 H3 6.0619 0.7484 -8.5282 H 1 noname 0.0347 39 H4 6.1616 0.0304 -6.7850 H 1 noname 0.0347 40 H5 7.4304 1.7162 -4.5292 H 1 noname 0.0290 41 H6 7.4372 3.5794 -4.8337 H 1 noname 0.0290 42 H7 5.3910 2.7805 -7.6700 H 1 noname 0.0290 43 H8 4.3531 1.4486 -6.8256 H 1 noname 0.0290 44 H9 5.4315 3.5549 -5.5019 H 1 noname 0.0527 45 H10 3.7878 -0.8176 -3.1414 H 1 noname 0.0865 46 H11 1.0610 5.1145 -1.1355 H 1 noname 0.0630 47 H12 3.9190 6.1445 -4.1724 H 1 noname 0.0630 48 H13 0.1981 2.1785 -1.1739 H 1 noname 0.0462 49 H14 0.0242 0.5669 -2.1420 H 1 noname 0.0462 50 H15 2.9480 -0.7221 -1.0867 H 1 noname 0.0462 51 H16 3.3967 0.7610 -0.0080 H 1 noname 0.0462 52 H17 0.4779 7.5105 -0.8717 H 1 noname 0.0639 53 H18 3.3359 8.5405 -3.9085 H 1 noname 0.0639 54 H19 -1.1443 0.9179 0.2583 H 1 noname 0.0616 55 H20 2.4546 -0.7014 1.5565 H 1 noname 0.0616 56 H21 -1.1569 -1.4481 0.4755 H 1 noname 0.0294 57 H22 -0.4665 -1.2895 -1.2744 H 1 noname 0.0294 58 H23 1.4602 -2.1408 -0.5950 H 1 noname 0.0294 59 H24 0.7648 -2.3129 1.1518 H 1 noname 0.0294 60 H25 2.2516 10.1763 -2.4076 H 1 noname 0.1384 61 H26 -0.3244 7.9088 -1.7410 H 1 noname 0.1320 62 H27 -1.9630 9.2580 -0.1379 H 1 noname 0.0397 63 H28 -2.1364 10.2323 -1.6174 H 1 noname 0.0397 64 H29 -2.6221 8.5198 -1.6174 H 1 noname 0.0397 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 7 1 8 7 8 1 9 8 9 1 10 8 10 1 11 9 11 2 12 10 12 2 13 10 13 1 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 18 1 20 15 16 1 21 17 19 2 22 17 20 1 23 18 21 1 24 18 22 1 25 19 23 1 26 20 24 2 27 21 25 1 28 22 26 1 29 23 27 2 30 24 27 1 31 25 28 1 32 25 29 1 33 26 30 1 34 26 28 1 35 27 31 1 36 29 30 1 37 31 32 1 38 32 33 2 39 32 34 1 40 34 35 1 41 3 36 1 42 3 37 1 43 4 38 1 44 4 39 1 45 5 40 1 46 5 41 1 47 6 42 1 48 6 43 1 49 7 44 1 50 11 45 1 51 19 46 1 52 20 47 1 53 21 48 1 54 21 49 1 55 22 50 1 56 22 51 1 57 23 52 1 58 24 53 1 59 25 54 1 60 26 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 30 59 1 65 31 60 1 66 34 61 1 67 35 62 1 68 35 63 1 69 35 64 1 @SUBSTRUCTURE 1 noname 1