@MOLECULE 222659 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 0.1458 1.1283 1.1389 S.3 1 noname -0.0998 2 C1 1.3396 1.9693 0.2112 C.2 1 noname 0.0139 3 C2 -1.4189 1.1340 0.2493 C.3 1 noname -0.0134 4 C3 2.1518 1.2814 -0.7292 C.2 1 noname 0.0592 5 C4 1.5339 3.3567 0.3673 C.2 1 noname 0.0292 6 N1 3.1093 1.9548 -1.4260 N.2 1 noname -0.2275 7 N2 1.9827 -0.0179 -1.0824 N.3 1 noname -0.0869 8 N3 2.4987 3.9539 -0.3944 N.2 1 noname -0.2523 9 C5 3.3139 3.2962 -1.2956 C.2 1 noname 0.0657 10 C6 2.6232 -1.0781 -0.3366 C.3 1 noname 0.0282 11 C7 1.2739 -0.2422 -2.3182 C.3 1 noname 0.0282 12 C8 4.3043 3.9561 -2.0595 C.2 1 noname -0.0182 13 C9 3.1590 -2.2077 -1.2732 C.3 1 noname 0.0599 14 C10 2.2616 -0.9386 -3.2956 C.3 1 noname 0.0599 15 C11 4.4261 5.3609 -1.8373 C.2 1 noname -0.0128 16 C12 5.1341 3.2175 -2.9844 C.2 1 noname -0.0128 17 O1 3.2174 -1.8679 -2.6929 O.3 1 noname -0.3786 18 C13 5.4184 6.0480 -2.5452 C.2 1 noname -0.0220 19 C14 6.1272 3.9022 -3.7161 C.2 1 noname -0.0220 20 C15 6.2485 5.3035 -3.4800 C.2 1 noname -0.0042 21 N4 7.2232 5.8357 -4.2499 N.3 1 noname -0.1236 22 C16 7.0815 7.1701 -4.6366 C.2 1 noname 0.1203 23 O2 6.0133 7.7389 -4.3237 O.2 1 noname -0.2544 24 N5 8.0279 7.9369 -5.3459 N.3 1 noname -0.1231 25 C17 7.7424 9.2373 -5.6331 C.2 1 noname -0.0014 26 C18 8.7896 9.8517 -6.3892 C.2 1 noname -0.0005 27 C19 6.5305 9.9506 -5.2387 C.2 1 noname -0.0005 28 C20 8.6037 11.2139 -6.7524 C.2 1 noname 0.0047 29 C21 6.3757 11.3040 -5.6157 C.2 1 noname 0.0047 30 N6 7.4281 11.8111 -6.3385 N.2 1 noname -0.2542 31 H1 -2.2427 1.1370 0.9631 H 1 noname 0.0347 32 H2 -1.4776 2.0242 -0.3770 H 1 noname 0.0347 33 H3 -1.4841 0.2442 -0.3770 H 1 noname 0.0347 34 H4 0.9487 3.9568 1.0641 H 1 noname 0.0853 35 H5 3.4838 -0.6054 0.1368 H 1 noname 0.0459 36 H6 1.8303 -1.5058 0.2769 H 1 noname 0.0459 37 H7 0.4716 -0.9412 -2.0820 H 1 noname 0.0459 38 H8 1.0372 0.7460 -2.7126 H 1 noname 0.0459 39 H9 4.1993 -2.3794 -0.9970 H 1 noname 0.0580 40 H10 2.4400 -3.0255 -1.2240 H 1 noname 0.0580 41 H11 1.6583 -1.5664 -3.9513 H 1 noname 0.0580 42 H12 2.8866 -0.1518 -3.7180 H 1 noname 0.0580 43 H13 3.7771 5.8959 -1.1439 H 1 noname 0.0630 44 H14 5.0109 2.1443 -3.1301 H 1 noname 0.0630 45 H15 5.5396 7.1179 -2.3755 H 1 noname 0.0639 46 H16 6.7664 3.3768 -4.4256 H 1 noname 0.0639 47 H17 8.0133 5.2679 -4.5212 H 1 noname 0.1385 48 H18 8.9120 7.5539 -5.6488 H 1 noname 0.1385 49 H19 9.6889 9.3064 -6.6758 H 1 noname 0.0655 50 H20 5.7396 9.4716 -4.6615 H 1 noname 0.0655 51 H21 9.3362 11.7802 -7.3276 H 1 noname 0.0839 52 H22 5.5068 11.9132 -5.3668 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 11 14 1 15 12 15 2 16 12 16 1 17 13 17 1 18 14 17 1 19 15 18 1 20 16 19 2 21 18 20 2 22 19 20 1 23 20 21 1 24 21 22 1 25 22 23 2 26 22 24 1 27 24 25 1 28 25 26 2 29 25 27 1 30 26 28 1 31 27 29 2 32 28 30 2 33 29 30 1 34 3 31 1 35 3 32 1 36 3 33 1 37 5 34 1 38 10 35 1 39 10 36 1 40 11 37 1 41 11 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 18 45 1 49 19 46 1 50 21 47 1 51 24 48 1 52 26 49 1 53 27 50 1 54 28 51 1 55 29 52 1 @SUBSTRUCTURE 1 noname 1