@MOLECULE 174470 73 78 1 SMALL USER_CHARGES @ATOM 1 O1 5.1267 3.3780 -1.0356 O.3 1 noname -0.3783 2 C1 4.1243 3.7111 -0.0322 C.3 1 noname 0.0625 3 C2 4.6342 2.7232 -2.2451 C.3 1 noname 0.0600 4 C3 3.3403 2.4341 0.4112 C.3 1 noname 0.0380 5 C4 3.5690 1.6174 -1.9781 C.3 1 noname 0.0299 6 N1 3.5589 1.3355 -0.5574 N.3 1 noname -0.0528 7 C5 3.7329 2.2179 1.8904 C.3 1 noname -0.0468 8 C6 3.8198 0.0400 -0.2228 C.2 1 noname 0.0954 9 N2 4.8817 -0.6410 -0.7351 N.2 1 noname -0.2299 10 N3 3.0097 -0.5928 0.6612 N.2 1 noname -0.2366 11 C7 5.1598 -1.9000 -0.3429 C.2 1 noname 0.0515 12 C8 3.2107 -1.8588 1.0926 C.2 1 noname 0.0567 13 N4 6.2437 -2.5562 -0.8435 N.2 1 noname -0.2032 14 C9 4.3490 -2.5589 0.6334 C.2 1 noname -0.0106 15 N5 2.2846 -2.3175 1.9876 N.3 1 noname -0.0852 16 C10 6.6209 -3.8071 -0.4387 C.2 1 noname 0.0303 17 C11 4.7110 -3.8391 1.1085 C.2 1 noname -0.0133 18 C12 2.4796 -2.3120 3.4496 C.3 1 noname 0.0365 19 C13 1.0328 -2.7270 1.3949 C.3 1 noname 0.0284 20 C14 7.7745 -4.4211 -1.0472 C.2 1 noname -0.0290 21 C15 5.8538 -4.4545 0.5794 C.2 1 noname -0.0091 22 C16 1.1605 -1.9582 4.2065 C.3 1 noname 0.0625 23 C17 3.5909 -1.4274 4.0568 C.3 1 noname -0.0469 24 C18 -0.1316 -1.9273 2.0552 C.3 1 noname 0.0599 25 C19 8.8552 -3.5843 -1.5052 C.2 1 noname -0.0311 26 C20 7.8311 -5.8559 -1.2182 C.2 1 noname -0.0311 27 O2 0.1349 -1.3505 3.3713 O.3 1 noname -0.3783 28 C21 9.9981 -4.1685 -2.1143 C.2 1 noname -0.0442 29 C22 8.9463 -6.4547 -1.8267 C.2 1 noname -0.0442 30 C23 10.0052 -5.5900 -2.2424 C.2 1 noname -0.0384 31 C24 11.1703 -6.2762 -2.7815 C.3 1 noname 0.0235 32 N6 12.2140 -6.4832 -1.7574 N.3 1 noname -0.2963 33 C25 13.3600 -7.1173 -2.4001 C.3 1 noname 0.0247 34 C26 11.8904 -7.5054 -0.7364 C.3 1 noname 0.0012 35 C27 14.2017 -7.4960 -1.1632 C.3 1 noname 0.0680 36 C28 13.2059 -7.8634 -0.0687 C.3 1 noname -0.0129 37 O3 14.9668 -6.3735 -0.7497 O.3 1 noname -0.3916 38 H1 4.6885 4.0700 0.8286 H 1 noname 0.0582 39 H2 3.4216 4.3734 -0.5378 H 1 noname 0.0582 40 H3 4.1374 3.5168 -2.8031 H 1 noname 0.0580 41 H4 5.5100 2.2281 -2.6644 H 1 noname 0.0580 42 H5 2.2519 2.4636 0.3587 H 1 noname 0.0493 43 H6 2.5855 2.0280 -2.2066 H 1 noname 0.0459 44 H7 3.9018 0.6987 -2.4611 H 1 noname 0.0459 45 H8 3.7883 1.1496 2.0992 H 1 noname 0.0247 46 H9 4.7038 2.6759 2.0792 H 1 noname 0.0247 47 H10 2.9834 2.6759 2.5359 H 1 noname 0.0247 48 H11 4.1181 -4.3439 1.8712 H 1 noname 0.0632 49 H12 2.8173 -3.3452 3.5315 H 1 noname 0.0492 50 H13 1.0958 -2.4319 0.3475 H 1 noname 0.0459 51 H14 0.9151 -3.7779 1.6589 H 1 noname 0.0459 52 H15 6.1451 -5.4340 0.9586 H 1 noname 0.0645 53 H16 0.7185 -2.8986 4.5360 H 1 noname 0.0582 54 H17 1.4072 -1.1868 4.9360 H 1 noname 0.0582 55 H18 3.5362 -1.4709 5.1445 H 1 noname 0.0247 56 H19 4.5646 -1.7898 3.7271 H 1 noname 0.0247 57 H20 3.4560 -0.3972 3.7271 H 1 noname 0.0247 58 H21 -0.3111 -1.0595 1.4205 H 1 noname 0.0580 59 H22 -0.9332 -2.6423 2.2403 H 1 noname 0.0580 60 H23 8.8078 -2.5015 -1.3900 H 1 noname 0.0629 61 H24 7.0174 -6.4985 -0.8820 H 1 noname 0.0629 62 H25 10.8285 -3.5563 -2.4660 H 1 noname 0.0626 63 H26 8.9878 -7.5346 -1.9690 H 1 noname 0.0626 64 H27 10.8249 -7.2671 -3.0762 H 1 noname 0.0481 65 H28 11.5964 -5.6038 -3.5261 H 1 noname 0.0481 66 H29 13.0082 -8.0248 -2.8908 H 1 noname 0.0457 67 H30 13.8845 -6.3547 -2.9759 H 1 noname 0.0457 68 H31 11.2565 -7.0247 0.0087 H 1 noname 0.0431 69 H32 11.5336 -8.3876 -1.2679 H 1 noname 0.0431 70 H33 14.9397 -8.2761 -1.3499 H 1 noname 0.0614 71 H34 13.3570 -7.1931 0.7774 H 1 noname 0.0306 72 H35 13.2352 -8.9429 0.0792 H 1 noname 0.0306 73 H36 14.9908 -6.3384 0.2094 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 11 14 1 15 12 15 1 16 12 14 1 17 13 16 1 18 14 17 2 19 18 15 1 20 15 19 1 21 16 20 1 22 16 21 2 23 17 21 1 24 18 22 1 25 18 23 1 26 19 24 1 27 20 25 2 28 20 26 1 29 22 27 1 30 24 27 1 31 25 28 1 32 26 29 2 33 28 30 2 34 29 30 1 35 30 31 1 36 31 32 1 37 32 33 1 38 32 34 1 39 35 33 1 40 34 36 1 41 35 37 1 42 35 36 1 43 2 38 1 44 2 39 1 45 3 40 1 46 3 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 7 45 1 51 7 46 1 52 7 47 1 53 17 48 1 54 18 49 1 55 19 50 1 56 19 51 1 57 21 52 1 58 22 53 1 59 22 54 1 60 23 55 1 61 23 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 26 61 1 67 28 62 1 68 29 63 1 69 31 64 1 70 31 65 1 71 33 66 1 72 33 67 1 73 34 68 1 74 34 69 1 75 35 70 1 76 36 71 1 77 36 72 1 78 37 73 1 @SUBSTRUCTURE 1 noname 1