@MOLECULE 127470 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 6.7922 0.0627 1.6091 O.2 1 noname -0.2509 2 C1 5.5673 0.3101 1.6386 C.2 1 noname 0.1315 3 N1 4.9226 1.1661 0.8016 N.3 1 noname -0.0966 4 N2 4.6914 -0.2296 2.5019 N.3 1 noname -0.1028 5 C2 3.6174 1.1862 1.1469 C.2 1 noname 0.0660 6 C3 5.4613 1.8889 -0.3352 C.3 1 noname 0.0261 7 C4 3.4981 0.3269 2.2466 C.2 1 noname 0.0538 8 C5 4.9727 -1.1968 3.4886 C.3 1 noname 0.0008 9 C6 2.4869 1.8439 0.6108 C.2 1 noname 0.0536 10 C7 5.7302 3.3972 -0.0406 C.3 1 noname -0.0232 11 C8 6.5410 1.1294 -1.1635 C.3 1 noname -0.0232 12 C9 2.2841 0.1752 2.9424 C.2 1 noname 0.0380 13 N3 2.4603 2.5491 -0.5728 N.2 1 noname -0.2194 14 C10 1.2639 1.6723 1.3492 C.2 1 noname 0.0257 15 C11 7.0412 3.9751 -0.6390 C.3 1 noname 0.0074 16 C12 7.9492 1.5318 -0.7179 C.3 1 noname 0.0074 17 N4 1.2210 0.8882 2.4699 N.2 1 noname -0.2301 18 C13 1.3211 3.1176 -1.0823 C.2 1 noname 0.0247 19 C14 0.0836 2.2954 0.8552 C.2 1 noname 0.0041 20 N5 8.1992 3.0171 -0.6997 N.3 1 noname -0.0608 21 C15 1.3632 3.7931 -2.2965 C.2 1 noname -0.0295 22 C16 0.1016 3.0153 -0.3694 C.2 1 noname -0.0043 23 C17 9.4541 3.4854 -0.7376 C.2 1 noname 0.0563 24 C18 2.5293 4.4370 -2.6934 C.2 1 noname -0.0259 25 C19 0.2392 3.8246 -3.1136 C.2 1 noname -0.0259 26 O2 10.4168 2.6897 -0.7881 O.2 1 noname -0.2853 27 C20 9.6970 4.9249 -0.7200 C.3 1 noname 0.1247 28 C21 2.5714 5.1125 -3.9076 C.2 1 noname -0.0265 29 C22 0.2813 4.5000 -4.3277 C.2 1 noname -0.0265 30 O3 10.4784 5.2592 0.4176 O.3 1 noname -0.3840 31 C23 10.4462 5.3313 -1.9906 C.3 1 noname -0.0303 32 C24 1.4474 5.1440 -4.7247 C.2 1 noname -0.0118 33 N6 1.4880 5.7951 -5.8951 N.3 1 noname -0.1357 34 C25 0.3742 6.3502 -6.3920 C.2 1 noname 0.0374 35 O4 0.4120 6.9576 -7.4838 O.2 1 noname -0.2749 36 N7 -0.7802 6.2541 -5.7184 N.3 1 noname -0.0607 37 C26 -1.9522 6.8382 -6.2412 C.3 1 noname -0.0076 38 H1 4.5873 1.8609 -0.9859 H 1 noname 0.0477 39 H2 4.8444 -0.7556 4.4770 H 1 noname 0.0404 40 H3 4.2910 -2.0398 3.3757 H 1 noname 0.0404 41 H4 6.0002 -1.5428 3.3757 H 1 noname 0.0404 42 H5 4.9240 3.9395 -0.5346 H 1 noname 0.0296 43 H6 5.8514 3.4666 1.0404 H 1 noname 0.0296 44 H7 6.4368 0.0714 -0.9227 H 1 noname 0.0296 45 H8 6.4411 1.4658 -2.1955 H 1 noname 0.0296 46 H9 2.1716 -0.4698 3.8138 H 1 noname 0.0857 47 H10 6.8200 4.2128 -1.6795 H 1 noname 0.0436 48 H11 7.3643 4.7616 0.0429 H 1 noname 0.0436 49 H12 8.0391 1.2110 0.3199 H 1 noname 0.0436 50 H13 8.6282 1.1338 -1.4721 H 1 noname 0.0436 51 H14 -0.8449 2.2204 1.4212 H 1 noname 0.0646 52 H15 -0.8050 3.4814 -0.7553 H 1 noname 0.0646 53 H16 3.4108 4.4123 -2.0527 H 1 noname 0.0630 54 H17 -0.6752 3.3196 -2.8023 H 1 noname 0.0630 55 H18 8.7440 5.4421 -0.6086 H 1 noname 0.0695 56 H19 3.4859 5.6174 -4.2189 H 1 noname 0.0639 57 H20 -0.6001 4.5247 -4.9685 H 1 noname 0.0639 58 H21 10.7751 4.4549 0.8496 H 1 noname 0.2111 59 H22 10.7628 4.4370 -2.5275 H 1 noname 0.0262 60 H23 9.7882 5.9232 -2.6269 H 1 noname 0.0262 61 H24 11.3215 5.9232 -1.7228 H 1 noname 0.0262 62 H25 2.3581 5.8675 -6.4028 H 1 noname 0.1384 63 H26 -0.7673 5.7550 -4.8405 H 1 noname 0.1320 64 H27 -2.5953 7.1587 -5.4216 H 1 noname 0.0397 65 H28 -1.6868 7.7003 -6.8532 H 1 noname 0.0397 66 H29 -2.4807 6.1072 -6.8532 H 1 noname 0.0397 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 27 23 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 28 32 2 36 29 32 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 36 37 1 42 6 38 1 43 8 39 1 44 8 40 1 45 8 41 1 46 10 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 12 46 1 51 15 47 1 52 15 48 1 53 16 49 1 54 16 50 1 55 19 51 1 56 22 52 1 57 24 53 1 58 25 54 1 59 27 55 1 60 28 56 1 61 29 57 1 62 30 58 1 63 31 59 1 64 31 60 1 65 31 61 1 66 33 62 1 67 36 63 1 68 37 64 1 69 37 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1