@MOLECULE 125435 67 71 1 SMALL USER_CHARGES @ATOM 1 S1 2.0191 0.2084 1.2032 S.3 1 noname -0.1743 2 C1 0.2853 0.2350 1.4751 C.2 1 noname 0.0305 3 C2 2.1956 1.8046 0.4627 C.2 1 noname 0.0714 4 C3 -0.0712 1.5073 0.9468 C.2 1 noname 0.0256 5 C4 -0.6027 -0.7463 1.9749 C.2 1 noname -0.0110 6 N1 0.9282 2.2915 0.4557 N.2 1 noname -0.2294 7 C5 -1.4396 1.8440 0.8351 C.2 1 noname -0.0008 8 C6 -1.9728 -0.4217 1.8052 C.2 1 noname -0.0355 9 C7 -2.3423 0.8066 1.1838 C.2 1 noname -0.0109 10 N2 -3.6140 0.9096 0.8243 N.3 1 noname 0.0101 11 C8 -4.2167 0.8813 -0.3898 C.2 1 noname 0.0633 12 N3 -5.4891 1.2188 -0.0591 N.2 1 noname -0.2457 13 C9 -3.8158 0.5709 -1.7475 C.2 1 noname 0.0130 14 C10 -6.4787 1.3129 -0.9704 C.2 1 noname 0.0181 15 C11 -2.5394 0.0789 -2.2680 C.2 1 noname 0.0827 16 C12 -4.8653 0.7563 -2.6966 C.2 1 noname 0.0038 17 C13 -6.1857 1.1051 -2.3274 C.2 1 noname -0.0285 18 N4 -2.4017 -0.2880 -3.5926 N.2 1 noname -0.2172 19 N5 -1.4437 -0.0244 -1.4763 N.2 1 noname -0.2386 20 C14 -7.2538 1.1390 -3.3813 C.3 1 noname 0.0337 21 C15 -1.1993 -0.7061 -4.1085 C.2 1 noname 0.0964 22 C16 -0.2214 -0.4322 -1.9591 C.2 1 noname 0.0686 23 N6 -7.9487 -0.1962 -3.6053 N.3 1 noname -0.2939 24 C17 -8.1538 2.4314 -3.2752 C.3 1 noname -0.0453 25 N7 -0.1285 -0.7590 -3.2749 N.2 1 noname -0.2274 26 N8 -1.0860 -1.0522 -5.3981 N.3 1 noname -0.0771 27 C18 0.9432 -0.5115 -1.0822 C.3 1 noname 0.0696 28 C19 -7.0989 -1.4654 -3.5631 C.3 1 noname 0.0122 29 C20 -8.9758 -0.1322 -4.6999 C.3 1 noname 0.0122 30 C21 -7.4613 -2.6037 -4.5819 C.3 1 noname 0.0199 31 C22 -8.4701 -0.7150 -6.0466 C.3 1 noname 0.0199 32 N9 -7.9586 -2.1165 -5.9076 N.3 1 noname -0.0604 33 C23 -7.9461 -2.9338 -6.9694 C.2 1 noname -0.0331 34 O1 -8.3612 -2.5270 -8.0761 O.2 1 noname -0.2910 35 N10 -7.4886 -4.1871 -6.8449 N.3 1 noname -0.0660 36 C24 -7.4755 -5.0470 -7.9623 C.3 1 noname -0.0048 37 C25 -7.0204 -4.6459 -5.5966 C.3 1 noname -0.0048 38 H1 2.9973 2.4206 0.0553 H 1 noname 0.0959 39 H2 -0.2625 -1.6678 2.4473 H 1 noname 0.0638 40 H3 -1.7731 2.8279 0.5053 H 1 noname 0.0662 41 H4 -2.7399 -1.1143 2.1516 H 1 noname 0.0639 42 H5 -4.2321 1.0310 1.6139 H 1 noname 0.1357 43 H6 -7.4837 1.5495 -0.6212 H 1 noname 0.0843 44 H7 -4.6476 0.6250 -3.7566 H 1 noname 0.0635 45 H8 -6.7204 1.2168 -4.3287 H 1 noname 0.0515 46 H9 -8.3215 2.6722 -2.2255 H 1 noname 0.0250 47 H10 -7.6504 3.2658 -3.7635 H 1 noname 0.0250 48 H11 -9.1110 2.2486 -3.7635 H 1 noname 0.0250 49 H12 -1.9147 -1.1826 -5.9606 H 1 noname 0.1273 50 H13 -0.1720 -1.1826 -5.8076 H 1 noname 0.1273 51 H14 0.6172 -0.4893 -0.0423 H 1 noname 0.0312 52 H15 1.4804 -1.4401 -1.2748 H 1 noname 0.0312 53 H16 1.6014 0.3357 -1.2748 H 1 noname 0.0312 54 H17 -6.0972 -1.1335 -3.8363 H 1 noname 0.0444 55 H18 -7.2830 -1.8854 -2.5743 H 1 noname 0.0444 56 H19 -9.7910 -0.7755 -4.3688 H 1 noname 0.0444 57 H20 -9.1534 0.9301 -4.8675 H 1 noname 0.0444 58 H21 -6.5319 -3.1259 -4.8089 H 1 noname 0.0449 59 H22 -8.3023 -3.1490 -4.1534 H 1 noname 0.0449 60 H23 -9.3365 -0.7855 -6.7043 H 1 noname 0.0449 61 H24 -7.6075 -0.1186 -6.3437 H 1 noname 0.0449 62 H25 -7.4795 -6.0830 -7.6235 H 1 noname 0.0399 63 H26 -8.3584 -4.8614 -8.5740 H 1 noname 0.0399 64 H27 -6.5785 -4.8614 -8.5531 H 1 noname 0.0399 65 H28 -7.0172 -5.7359 -5.5881 H 1 noname 0.0399 66 H29 -6.0077 -4.2783 -5.4310 H 1 noname 0.0399 67 H30 -7.6743 -4.2783 -4.8058 H 1 noname 0.0399 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 2 9 7 9 2 10 8 9 1 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 1 17 13 16 2 18 14 17 2 19 15 18 2 20 15 19 1 21 16 17 1 22 20 17 1 23 18 21 1 24 19 22 2 25 20 23 1 26 20 24 1 27 21 25 2 28 21 26 1 29 22 27 1 30 22 25 1 31 23 28 1 32 23 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 35 36 1 41 35 37 1 42 3 38 1 43 5 39 1 44 7 40 1 45 8 41 1 46 10 42 1 47 14 43 1 48 16 44 1 49 20 45 1 50 24 46 1 51 24 47 1 52 24 48 1 53 26 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 31 60 1 65 31 61 1 66 36 62 1 67 36 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 @SUBSTRUCTURE 1 noname 1