@MOLECULE 174486 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 6.1715 4.2383 1.6153 S 1 noname 0.0451 2 O1 6.9196 4.2092 3.0180 O.2 1 noname -0.1918 3 O2 7.2311 4.4790 0.4545 O.2 1 noname -0.1918 4 C1 5.3358 2.6666 1.3483 C.3 1 noname 0.0819 5 C2 4.9610 5.5703 1.6084 C.3 1 noname 0.0462 6 C3 4.4999 2.7564 0.1546 C.2 1 noname -0.0384 7 C4 5.0172 2.4195 -1.1302 C.2 1 noname -0.0243 8 C5 3.1378 3.1852 0.2402 C.2 1 noname -0.0419 9 C6 4.1826 2.5110 -2.3060 C.2 1 noname -0.0270 10 C7 2.2721 3.2842 -0.8935 C.2 1 noname -0.0503 11 C8 4.7682 2.2049 -3.5723 C.2 1 noname 0.0303 12 C9 2.8046 2.9375 -2.1682 C.2 1 noname -0.0331 13 N1 5.8228 1.3151 -3.6533 N.2 1 noname -0.2030 14 C10 4.3252 2.8517 -4.7737 C.2 1 noname -0.0090 15 C11 6.4840 1.0138 -4.8023 C.2 1 noname 0.0515 16 C12 4.9526 2.5576 -5.9819 C.2 1 noname -0.0133 17 N2 7.5725 0.1832 -4.8230 N.2 1 noname -0.2299 18 C13 6.0288 1.6324 -5.9973 C.2 1 noname -0.0105 19 C14 8.2448 -0.1066 -5.9825 C.2 1 noname 0.0954 20 C15 6.7361 1.2974 -7.1625 C.2 1 noname 0.0567 21 N3 7.7814 0.4601 -7.1100 N.2 1 noname -0.2366 22 N4 9.3646 -0.8795 -6.1472 N.3 1 noname -0.0528 23 N5 6.5431 1.8413 -8.3442 N.3 1 noname -0.0852 24 C16 10.4811 -0.7236 -5.2316 C.3 1 noname 0.0380 25 C17 9.4896 -1.7108 -7.3452 C.3 1 noname 0.0299 26 C18 5.6116 1.2640 -9.2647 C.3 1 noname 0.0365 27 C19 7.4691 2.8734 -8.6722 C.3 1 noname 0.0284 28 C20 11.8505 -0.6199 -5.9802 C.3 1 noname 0.0625 29 C21 10.5868 -1.8908 -4.2366 C.3 1 noname -0.0468 30 C22 10.7599 -1.3109 -8.1539 C.3 1 noname 0.0600 31 C23 6.0935 1.4169 -10.7527 C.3 1 noname 0.0625 32 C24 4.2474 1.9366 -9.0988 C.3 1 noname -0.0469 33 C25 8.2936 2.3678 -9.9040 C.3 1 noname 0.0599 34 O3 11.7460 -0.5067 -7.4330 O.3 1 noname -0.3783 35 O4 7.5345 1.6436 -10.9387 O.3 1 noname -0.3783 36 H1 6.0597 1.8955 1.0847 H 1 noname 0.0513 37 H2 4.6119 2.4857 2.1429 H 1 noname 0.0513 38 H3 4.7140 5.8421 2.6347 H 1 noname 0.0426 39 H4 5.3766 6.4363 1.0932 H 1 noname 0.0426 40 H5 4.0593 5.2392 1.0932 H 1 noname 0.0426 41 H6 6.0533 2.0912 -1.2138 H 1 noname 0.0633 42 H7 2.7392 3.4500 1.2196 H 1 noname 0.0625 43 H8 1.2384 3.6137 -0.7894 H 1 noname 0.0622 44 H9 2.1552 2.9988 -3.0415 H 1 noname 0.0629 45 H10 3.5066 3.5713 -4.7685 H 1 noname 0.0645 46 H11 4.6086 3.0414 -6.8961 H 1 noname 0.0632 47 H12 10.2090 0.2017 -4.7238 H 1 noname 0.0493 48 H13 9.6365 -2.7271 -6.9797 H 1 noname 0.0459 49 H14 8.6195 -1.4719 -7.9567 H 1 noname 0.0459 50 H15 5.5747 0.2167 -8.9648 H 1 noname 0.0492 51 H16 6.8649 3.7270 -8.9794 H 1 noname 0.0459 52 H17 8.1351 2.9580 -7.8135 H 1 noname 0.0459 53 H18 12.3123 0.3174 -5.6699 H 1 noname 0.0582 54 H19 12.3722 -1.5636 -5.8207 H 1 noname 0.0582 55 H20 10.5518 -1.5043 -3.2180 H 1 noname 0.0247 56 H21 9.7554 -2.5781 -4.3931 H 1 noname 0.0247 57 H22 11.5281 -2.4176 -4.3931 H 1 noname 0.0247 58 H23 11.2881 -2.2363 -8.3838 H 1 noname 0.0580 59 H24 10.4244 -0.6598 -8.9611 H 1 noname 0.0580 60 H25 5.9108 0.4599 -11.2415 H 1 noname 0.0582 61 H26 5.6305 2.3241 -11.1408 H 1 noname 0.0582 62 H27 4.0233 2.0470 -8.0378 H 1 noname 0.0247 63 H28 4.2670 2.9192 -9.5702 H 1 noname 0.0247 64 H29 3.4799 1.3227 -9.5702 H 1 noname 0.0247 65 H30 8.6615 3.2561 -10.4174 H 1 noname 0.0580 66 H31 8.9974 1.6273 -9.5240 H 1 noname 0.0580 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 8 10 2 10 9 11 1 11 9 12 2 12 10 12 1 13 11 13 2 14 11 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 2 23 19 22 1 24 20 23 1 25 20 21 1 26 24 22 1 27 22 25 1 28 26 23 1 29 23 27 1 30 24 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 26 32 1 35 27 33 1 36 28 34 1 37 30 34 1 38 31 35 1 39 33 35 1 40 4 36 1 41 4 37 1 42 5 38 1 43 5 39 1 44 5 40 1 45 7 41 1 46 8 42 1 47 10 43 1 48 12 44 1 49 14 45 1 50 16 46 1 51 24 47 1 52 25 48 1 53 25 49 1 54 26 50 1 55 27 51 1 56 27 52 1 57 28 53 1 58 28 54 1 59 29 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 32 62 1 67 32 63 1 68 32 64 1 69 33 65 1 70 33 66 1 @SUBSTRUCTURE 1 noname 1