@MOLECULE 50327426 72 77 1 SMALL USER_CHARGES @ATOM 1 O1 4.4067 9.9664 0.7695 O.2 1 noname -0.2544 2 C1 4.2224 9.9418 2.0056 C.2 1 noname 0.1200 3 N1 3.6706 8.8639 2.5794 N.3 1 noname -0.1234 4 N2 4.5767 10.9933 2.7568 N.3 1 noname -0.1276 5 C2 3.3163 7.8124 1.8281 C.2 1 noname -0.0025 6 C3 5.1286 12.0711 2.1830 C.2 1 noname -0.0268 7 C4 3.3560 6.5131 2.4164 C.2 1 noname -0.0216 8 C5 2.9163 8.0463 0.4746 C.2 1 noname -0.0216 9 C6 5.4961 13.1619 2.9623 C.2 1 noname -0.0346 10 C7 5.3334 12.0985 0.8085 C.2 1 noname -0.0346 11 C8 2.9852 5.3926 1.6053 C.2 1 noname -0.0110 12 C9 2.5495 6.9214 -0.3232 C.2 1 noname -0.0110 13 C10 6.0685 14.2800 2.3670 C.2 1 noname -0.0539 14 C11 5.9059 13.2166 0.2132 C.2 1 noname -0.0539 15 C12 2.5902 5.5865 0.2362 C.2 1 noname -0.0178 16 C13 6.2734 14.3073 0.9925 C.2 1 noname -0.0542 17 C14 2.2493 4.4450 -0.5485 C.2 1 noname 0.0803 18 C15 6.8746 15.4817 0.3673 C.3 1 noname 0.0191 19 N3 1.8308 4.6252 -1.8480 N.2 1 noname -0.2422 20 N4 2.2939 3.1672 -0.0486 N.2 1 noname -0.2420 21 C16 8.3956 15.3188 0.3329 C.3 1 noname 0.0472 22 C17 1.5390 3.5578 -2.6201 C.2 1 noname 0.0971 23 C18 1.9815 2.0856 -0.8195 C.2 1 noname 0.0973 24 O2 8.9803 16.4610 -0.2752 O.3 1 noname -0.3959 25 N5 1.6400 2.3438 -2.0788 N.2 1 noname -0.2290 26 N6 1.0813 3.5690 -3.9032 N.3 1 noname -0.0538 27 N7 1.6805 0.7713 -0.5415 N.3 1 noname -0.0496 28 C19 -0.1013 4.3269 -4.2426 C.3 1 noname 0.0296 29 C20 1.6382 2.6263 -4.8534 C.3 1 noname 0.0296 30 C21 0.5346 0.4518 0.2605 C.3 1 noname 0.0412 31 C22 1.9436 -0.3301 -1.4546 C.3 1 noname 0.0412 32 C23 -1.0418 3.6060 -5.2899 C.3 1 noname 0.0600 33 C24 0.5205 1.6163 -5.2659 C.3 1 noname 0.0600 34 C25 0.8400 -0.8030 1.1732 C.3 1 noname 0.0628 35 C26 -0.4168 0.0990 -0.9262 C.3 1 noname -0.0332 36 C27 2.3918 -1.5739 -0.6030 C.3 1 noname 0.0628 37 C28 0.5045 -0.4490 -2.0596 C.3 1 noname -0.0332 38 O3 -0.8112 2.1762 -5.4969 O.3 1 noname -0.3786 39 O4 1.3425 -1.9174 0.3611 O.3 1 noname -0.3780 40 H1 3.5217 8.8440 3.5782 H 1 noname 0.1385 41 H2 4.4278 10.9734 3.7556 H 1 noname 0.1385 42 H3 3.6605 6.3805 3.4546 H 1 noname 0.0639 43 H4 2.8917 9.0548 0.0619 H 1 noname 0.0639 44 H5 5.3354 13.1404 4.0402 H 1 noname 0.0639 45 H6 5.0452 11.2432 0.1974 H 1 noname 0.0639 46 H7 3.0037 4.3894 2.0311 H 1 noname 0.0630 47 H8 2.2393 7.0812 -1.3558 H 1 noname 0.0630 48 H9 6.3567 15.1353 2.9782 H 1 noname 0.0626 49 H10 6.0665 13.2380 -0.8647 H 1 noname 0.0626 50 H11 6.5207 15.4867 -0.6636 H 1 noname 0.0339 51 H12 6.6482 16.3206 1.0253 H 1 noname 0.0339 52 H13 8.7585 15.3187 1.3607 H 1 noname 0.0566 53 H14 8.6309 14.4848 -0.3283 H 1 noname 0.0566 54 H15 9.2887 17.0634 0.4057 H 1 noname 0.2100 55 H16 -0.6497 4.3983 -3.3032 H 1 noname 0.0459 56 H17 0.2878 5.2282 -4.7164 H 1 noname 0.0459 57 H18 1.9056 3.2154 -5.7307 H 1 noname 0.0459 58 H19 2.4078 2.0791 -4.3091 H 1 noname 0.0459 59 H20 0.2234 1.2536 0.9301 H 1 noname 0.0496 60 H21 2.7347 -0.1652 -2.1861 H 1 noname 0.0496 61 H22 -2.0535 3.6477 -4.8864 H 1 noname 0.0580 62 H23 -0.8248 4.0453 -6.2635 H 1 noname 0.0580 63 H24 0.8079 1.2142 -6.2374 H 1 noname 0.0580 64 H25 0.3795 0.9455 -4.4185 H 1 noname 0.0580 65 H26 1.6622 -0.5402 1.8389 H 1 noname 0.0583 66 H27 -0.1054 -1.1537 1.5870 H 1 noname 0.0583 67 H28 -1.0594 -0.7191 -0.6007 H 1 noname 0.0284 68 H29 -0.8578 1.0299 -1.2825 H 1 noname 0.0284 69 H30 2.4635 -2.4309 -1.2727 H 1 noname 0.0583 70 H31 3.2524 -1.2774 -0.0032 H 1 noname 0.0583 71 H32 0.4366 0.2332 -2.9070 H 1 noname 0.0284 72 H33 0.2802 -1.5073 -2.1926 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 22 25 2 27 22 26 1 28 23 27 1 29 23 25 1 30 26 28 1 31 26 29 1 32 27 30 1 33 27 31 1 34 28 32 1 35 29 33 1 36 30 34 1 37 30 35 1 38 31 36 1 39 31 37 1 40 32 38 1 41 33 38 1 42 34 39 1 43 35 37 1 44 36 39 1 45 3 40 1 46 4 41 1 47 7 42 1 48 8 43 1 49 9 44 1 50 10 45 1 51 11 46 1 52 12 47 1 53 13 48 1 54 14 49 1 55 18 50 1 56 18 51 1 57 21 52 1 58 21 53 1 59 24 54 1 60 28 55 1 61 28 56 1 62 29 57 1 63 29 58 1 64 30 59 1 65 31 60 1 66 32 61 1 67 32 62 1 68 33 63 1 69 33 64 1 70 34 65 1 71 34 66 1 72 35 67 1 73 35 68 1 74 36 69 1 75 36 70 1 76 37 71 1 77 37 72 1 @SUBSTRUCTURE 1 noname 1