@MOLECULE 151012 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 -1.6384 -1.7505 -2.4989 O.3 1 noname -0.3786 2 C1 -2.6513 -0.7369 -2.2363 C.3 1 noname 0.0599 3 C2 -1.7348 -2.4601 -3.7726 C.3 1 noname 0.0599 4 C3 -4.0932 -1.3411 -2.3286 C.3 1 noname 0.0282 5 C4 -3.1921 -2.8465 -4.1859 C.3 1 noname 0.0282 6 N1 -4.1250 -2.5701 -3.1071 N.3 1 noname -0.0794 7 C5 -4.8770 -3.6167 -2.6938 C.2 1 noname 0.0704 8 N2 -4.2309 -4.5850 -2.0082 N.2 1 noname -0.2691 9 C6 -6.2325 -3.8500 -2.9634 C.2 1 noname -0.0247 10 C7 -4.7781 -5.7551 -1.5847 C.2 1 noname 0.0821 11 N3 -7.1307 -3.1251 -3.6103 N.2 1 noname -0.2207 12 C8 -6.7943 -5.0528 -2.5463 C.2 1 noname 0.1124 13 N4 -6.0955 -5.9983 -1.8740 N.2 1 noname -0.2610 14 N5 -3.9285 -6.5951 -0.9089 N.3 1 noname -0.0597 15 C9 -8.2458 -3.8934 -3.5959 C.2 1 noname -0.0265 16 N6 -8.0499 -5.0646 -2.9486 N.3 1 noname 0.0229 17 C10 -3.7344 -7.9745 -1.3120 C.3 1 noname 0.0084 18 C11 -3.1195 -6.0510 0.1658 C.3 1 noname 0.0084 19 C12 -9.4661 -3.5110 -4.2003 C.2 1 noname -0.0038 20 C13 -2.2341 -8.4177 -1.4072 C.3 1 noname -0.0133 21 C14 -1.6233 -6.0562 -0.2710 C.3 1 noname -0.0133 22 C15 -10.6110 -4.3766 -4.1594 C.2 1 noname -0.0145 23 C16 -9.5987 -2.2513 -4.8691 C.2 1 noname -0.0250 24 C17 -1.1616 -7.3751 -0.9571 C.3 1 noname 0.0597 25 C18 -11.8172 -3.9864 -4.7584 C.2 1 noname -0.0814 26 C19 -10.8165 -5.6546 -3.5968 C.2 1 noname -0.0316 27 C20 -10.8294 -1.8641 -5.4751 C.2 1 noname -0.0407 28 O2 -0.3123 -7.0667 -2.0524 O.3 1 noname -0.3812 29 N7 -12.7261 -4.9737 -4.5763 N.3 1 noname -0.0765 30 C21 -11.9542 -2.7302 -5.4256 C.2 1 noname -0.0372 31 C22 -12.1404 -5.9817 -3.8808 C.2 1 noname -0.1104 32 C23 0.3351 -8.2498 -2.4971 C.3 1 noname 0.0359 33 H1 -2.4857 -0.4311 -1.2033 H 1 noname 0.0580 34 H2 -2.5435 -0.0121 -3.0432 H 1 noname 0.0580 35 H3 -1.3734 -1.7436 -4.5102 H 1 noname 0.0580 36 H4 -1.1929 -3.3911 -3.6061 H 1 noname 0.0580 37 H5 -4.3888 -1.6402 -1.3229 H 1 noname 0.0459 38 H6 -4.7082 -0.6386 -2.8911 H 1 noname 0.0459 39 H7 -3.4934 -2.1867 -4.9995 H 1 noname 0.0459 40 H8 -3.2243 -3.9277 -4.3206 H 1 noname 0.0459 41 H9 -8.7159 -5.8081 -2.7947 H 1 noname 0.1559 42 H10 -4.1910 -8.5539 -0.5095 H 1 noname 0.0436 43 H11 -4.1479 -8.0188 -2.3195 H 1 noname 0.0436 44 H12 -3.4361 -5.0137 0.2754 H 1 noname 0.0436 45 H13 -3.2312 -6.7458 0.9982 H 1 noname 0.0436 46 H14 -2.1352 -9.2475 -0.7074 H 1 noname 0.0306 47 H15 -2.0486 -8.5757 -2.4696 H 1 noname 0.0306 48 H16 -1.5341 -5.2806 -1.0317 H 1 noname 0.0306 49 H17 -1.0455 -5.9847 0.6505 H 1 noname 0.0306 50 H18 -8.7462 -1.5738 -4.9180 H 1 noname 0.0630 51 H19 -0.5620 -7.8871 -0.2045 H 1 noname 0.0603 52 H20 -10.0971 -6.2662 -3.0523 H 1 noname 0.0643 53 H21 -10.9108 -0.9010 -5.9789 H 1 noname 0.0623 54 H22 -13.6812 -4.9604 -4.9044 H 1 noname 0.1522 55 H23 -12.8976 -2.4384 -5.8872 H 1 noname 0.0642 56 H24 -12.6496 -6.9027 -3.5969 H 1 noname 0.0789 57 H25 0.6552 -8.8348 -1.6350 H 1 noname 0.0529 58 H26 -0.3573 -8.8385 -3.0989 H 1 noname 0.0529 59 H27 1.2042 -7.9841 -3.0989 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 6 1 7 6 7 1 8 7 8 2 9 7 9 1 10 8 10 1 11 9 11 1 12 9 12 2 13 10 13 2 14 10 14 1 15 11 15 2 16 12 16 1 17 12 13 1 18 14 17 1 19 14 18 1 20 15 19 1 21 15 16 1 22 17 20 1 23 18 21 1 24 19 22 2 25 19 23 1 26 20 24 1 27 21 24 1 28 22 25 1 29 22 26 1 30 23 27 2 31 24 28 1 32 25 29 1 33 25 30 2 34 26 31 2 35 27 30 1 36 28 32 1 37 29 31 1 38 2 33 1 39 2 34 1 40 3 35 1 41 3 36 1 42 4 37 1 43 4 38 1 44 5 39 1 45 5 40 1 46 16 41 1 47 17 42 1 48 17 43 1 49 18 44 1 50 18 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 21 49 1 55 23 50 1 56 24 51 1 57 26 52 1 58 27 53 1 59 29 54 1 60 30 55 1 61 31 56 1 62 32 57 1 63 32 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1