@MOLECULE 111711 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 -8.2778 2.9874 2.6904 O.2 1 noname -0.2968 2 C1 -7.6512 2.1381 3.3601 C.2 1 noname 0.0374 3 N1 -6.7742 1.1253 2.8145 N.3 1 noname -0.0802 4 C2 -7.6931 2.0080 4.8896 C.3 1 noname 0.0240 5 C3 -6.7209 1.3139 1.3673 C.3 1 noname 0.0056 6 C4 -8.5768 3.0955 5.4764 C.3 1 noname -0.0331 7 C5 -5.8724 0.1632 0.7985 C.3 1 noname -0.0259 8 C6 -8.7497 2.9350 6.9750 C.3 1 noname -0.0500 9 C7 -8.0394 4.5353 5.3693 C.3 1 noname -0.0500 10 C8 -6.5599 -1.2187 1.0904 C.3 1 noname -0.0358 11 C9 -5.4691 0.5034 -0.6682 C.3 1 noname -0.0358 12 C10 -9.4524 4.2507 7.3249 C.3 1 noname -0.0530 13 C11 -8.8942 5.3297 6.3657 C.3 1 noname -0.0530 14 C12 -6.4014 -2.3223 0.0010 C.3 1 noname 0.0048 15 C13 -5.9236 -0.5427 -1.7221 C.3 1 noname 0.0048 16 N2 -5.7222 -1.8682 -1.1904 N.3 1 noname -0.0900 17 C14 -4.7883 -2.6396 -1.8095 C.2 1 noname 0.0559 18 N3 -3.4838 -2.3371 -1.5457 N.2 1 noname -0.2414 19 C15 -5.1199 -3.6528 -2.7681 C.2 1 noname 0.0211 20 C16 -2.4591 -2.9493 -2.2075 C.2 1 noname 0.0406 21 C17 -6.3335 -4.0071 -3.0437 C.1 1 noname -0.0116 22 C18 -4.0409 -4.2606 -3.4501 C.2 1 noname 0.0305 23 N4 -2.7639 -3.8885 -3.1533 N.2 1 noname -0.2628 24 C19 -7.4621 -4.3164 -3.2731 C.1 1 noname -0.0264 25 C20 -4.2928 -5.2794 -4.4651 C.3 1 noname 0.0410 26 C21 -8.6971 -4.6424 -3.5111 C.2 1 noname -0.0258 27 C22 -9.7527 -3.7366 -3.2122 C.2 1 noname 0.0130 28 C23 -9.0053 -5.9177 -4.0807 C.2 1 noname -0.0243 29 N5 -11.0344 -4.1412 -3.4942 N.2 1 noname -0.2633 30 C24 -10.3431 -6.3165 -4.3648 C.2 1 noname -0.0315 31 C25 -11.3548 -5.3742 -4.0487 C.2 1 noname 0.0173 32 N6 -12.6379 -5.6772 -4.2884 N.3 1 noname -0.1209 33 H1 -6.2886 0.4170 3.3461 H 1 noname 0.1309 34 H2 -8.1802 1.0589 5.1133 H 1 noname 0.0364 35 H3 -6.6831 2.2008 5.2514 H 1 noname 0.0364 36 H4 -7.7413 1.1965 1.0024 H 1 noname 0.0435 37 H5 -6.1852 2.2478 1.1968 H 1 noname 0.0435 38 H6 -9.4853 2.9559 4.8907 H 1 noname 0.0307 39 H7 -4.9147 0.0711 1.3108 H 1 noname 0.0317 40 H8 -9.4397 2.1108 7.1563 H 1 noname 0.0269 41 H9 -7.7629 2.9314 7.4378 H 1 noname 0.0269 42 H10 -7.0121 4.5386 5.7336 H 1 noname 0.0269 43 H11 -8.2639 4.9041 4.3684 H 1 noname 0.0269 44 H12 -6.0521 -1.6141 1.9701 H 1 noname 0.0283 45 H13 -7.6287 -1.0079 1.1267 H 1 noname 0.0283 46 H14 -6.0028 1.4208 -0.9165 H 1 noname 0.0283 47 H15 -4.3795 0.4846 -0.6874 H 1 noname 0.0283 48 H16 -10.5096 4.1218 7.0930 H 1 noname 0.0266 49 H17 -9.1449 4.5202 8.3353 H 1 noname 0.0266 50 H18 -8.2268 5.9760 6.9359 H 1 noname 0.0266 51 H19 -9.7320 5.7599 5.8170 H 1 noname 0.0266 52 H20 -5.7455 -3.0904 0.4108 H 1 noname 0.0435 53 H21 -7.4021 -2.5860 -0.3412 H 1 noname 0.0435 54 H22 -7.0007 -0.4420 -1.8563 H 1 noname 0.0435 55 H23 -5.2579 -0.4682 -2.5819 H 1 noname 0.0435 56 H24 -1.4227 -2.6943 -1.9862 H 1 noname 0.1062 57 H25 -4.5270 -6.2265 -3.9789 H 1 noname 0.0296 58 H26 -5.1337 -4.9726 -5.0870 H 1 noname 0.0296 59 H27 -3.4058 -5.3998 -5.0870 H 1 noname 0.0296 60 H28 -9.5829 -2.7522 -2.7758 H 1 noname 0.0853 61 H29 -8.1932 -6.6091 -4.3058 H 1 noname 0.0637 62 H30 -10.5793 -7.2878 -4.7995 H 1 noname 0.0656 63 H31 -13.3226 -4.9402 -4.3787 H 1 noname 0.1257 64 H32 -12.9204 -6.6427 -4.3787 H 1 noname 0.1257 @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 8 1 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 11 15 1 15 12 13 1 16 14 16 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 2 24 20 23 2 25 21 24 3 26 22 25 1 27 22 23 1 28 24 26 1 29 26 27 2 30 26 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 31 32 1 36 3 33 1 37 4 34 1 38 4 35 1 39 5 36 1 40 5 37 1 41 6 38 1 42 7 39 1 43 8 40 1 44 8 41 1 45 9 42 1 46 9 43 1 47 10 44 1 48 10 45 1 49 11 46 1 50 11 47 1 51 12 48 1 52 12 49 1 53 13 50 1 54 13 51 1 55 14 52 1 56 14 53 1 57 15 54 1 58 15 55 1 59 20 56 1 60 25 57 1 61 25 58 1 62 25 59 1 63 27 60 1 64 28 61 1 65 30 62 1 66 32 63 1 67 32 64 1 @SUBSTRUCTURE 1 noname 1