@MOLECULE 50308772 59 63 1 SMALL USER_CHARGES @ATOM 1 O1 10.9996 -3.6811 1.3576 O.2 1 noname -0.2543 2 C1 11.2822 -4.8630 1.0650 C.2 1 noname 0.1210 3 N1 12.6355 -5.2030 1.0324 N.3 1 noname -0.1180 4 N2 10.2164 -5.7236 0.8005 N.3 1 noname -0.1234 5 C2 13.5617 -4.2434 1.2950 C.2 1 noname 0.0128 6 C3 8.9615 -5.2084 0.7619 C.2 1 noname -0.0032 7 C4 14.8927 -4.6960 1.2779 C.2 1 noname 0.0221 8 C5 13.3271 -2.8355 1.5873 C.2 1 noname -0.0159 9 C6 7.9990 -6.1740 1.1626 C.2 1 noname -0.0218 10 C7 8.6240 -3.8485 0.3933 C.2 1 noname -0.0218 11 N3 15.8855 -3.7769 1.5400 N.2 1 noname -0.2473 12 C8 14.3544 -1.8976 1.8559 C.2 1 noname -0.0194 13 C9 6.6379 -5.7734 1.2069 C.2 1 noname -0.0117 14 C10 7.2803 -3.4597 0.4491 C.2 1 noname -0.0117 15 C11 15.6535 -2.4418 1.8174 C.2 1 noname -0.0041 16 C12 6.2931 -4.4244 0.8543 C.2 1 noname -0.0180 17 C13 4.9351 -4.0061 0.8762 C.2 1 noname 0.0791 18 N4 4.6345 -2.7130 0.5704 N.2 1 noname -0.2467 19 N5 3.8807 -4.8412 1.1553 N.2 1 noname -0.2311 20 C14 3.3959 -2.1883 0.4912 C.2 1 noname 0.0925 21 C15 2.6115 -4.3708 1.1168 C.2 1 noname 0.1486 22 N6 3.3140 -0.9187 0.0392 N.3 1 noname -0.0765 23 C16 2.3288 -3.0558 0.7890 C.2 1 noname 0.0332 24 N7 1.4342 -4.9690 1.3344 N.3 1 noname 0.0757 25 C17 3.2240 0.1849 0.9717 C.3 1 noname 0.0282 26 C18 3.5320 -0.7392 -1.3767 C.3 1 noname 0.0282 27 N8 1.0024 -2.9094 0.8075 N.2 1 noname -0.1446 28 N9 0.5115 -4.0696 1.1400 N.2 1 noname -0.2129 29 C19 1.2313 -6.3147 1.7033 C.3 1 noname 0.0012 30 C20 4.1222 1.3882 0.5341 C.3 1 noname 0.0599 31 C21 4.8413 0.0865 -1.5410 C.3 1 noname 0.0599 32 C22 0.3855 -7.0138 0.6371 C.3 1 noname -0.0446 33 C23 0.5044 -6.3707 3.0484 C.3 1 noname -0.0446 34 O2 5.1030 1.0936 -0.5104 O.3 1 noname -0.3786 35 H1 12.9439 -6.1409 0.8195 H 1 noname 0.1385 36 H2 10.3521 -6.7112 0.6382 H 1 noname 0.1385 37 H3 15.1486 -5.7342 1.0666 H 1 noname 0.0856 38 H4 12.3058 -2.4550 1.6065 H 1 noname 0.0640 39 H5 8.2952 -7.1890 1.4273 H 1 noname 0.0639 40 H6 9.3745 -3.1242 0.0768 H 1 noname 0.0639 41 H7 14.1616 -0.8471 2.0736 H 1 noname 0.0639 42 H8 5.8717 -6.4885 1.5062 H 1 noname 0.0630 43 H9 7.0110 -2.4370 0.1851 H 1 noname 0.0630 44 H10 16.5154 -1.8030 2.0104 H 1 noname 0.0839 45 H11 2.1852 0.5111 0.9194 H 1 noname 0.0459 46 H12 3.6261 -0.2055 1.9066 H 1 noname 0.0459 47 H13 3.6994 -1.7364 -1.7838 H 1 noname 0.0459 48 H14 2.6970 -0.1373 -1.7354 H 1 noname 0.0459 49 H15 2.2304 -6.7455 1.7689 H 1 noname 0.0522 50 H16 3.4612 2.1253 0.0782 H 1 noname 0.0580 51 H17 4.7278 1.6600 1.3987 H 1 noname 0.0580 52 H18 5.6671 -0.6177 -1.4395 H 1 noname 0.0580 53 H19 4.7294 0.6669 -2.4568 H 1 noname 0.0580 54 H20 -0.3673 -7.6361 1.1209 H 1 noname 0.0250 55 H21 -0.1064 -6.2657 0.0154 H 1 noname 0.0250 56 H22 1.0277 -7.6376 0.0154 H 1 noname 0.0250 57 H23 0.3496 -7.4110 3.3348 H 1 noname 0.0250 58 H24 1.1058 -5.8705 3.8075 H 1 noname 0.0250 59 H25 -0.4602 -5.8705 2.9613 H 1 noname 0.0250 @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 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 1 24 20 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 27 28 2 35 29 32 1 36 29 33 1 37 30 34 1 38 31 34 1 39 3 35 1 40 4 36 1 41 7 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 12 41 1 46 13 42 1 47 14 43 1 48 15 44 1 49 25 45 1 50 25 46 1 51 26 47 1 52 26 48 1 53 29 49 1 54 30 50 1 55 30 51 1 56 31 52 1 57 31 53 1 58 32 54 1 59 32 55 1 60 32 56 1 61 33 57 1 62 33 58 1 63 33 59 1 @SUBSTRUCTURE 1 noname 1