@MOLECULE 138176 58 62 1 SMALL USER_CHARGES @ATOM 1 S1 2.8277 -6.1458 -0.6705 S 1 noname -0.0820 2 O1 4.1055 -6.6131 -1.4933 O.2 1 noname -0.1923 3 O2 2.7132 -4.5608 -0.7244 O.2 1 noname -0.1923 4 N1 1.4482 -6.8301 -1.3421 N.3 1 noname 0.0976 5 C1 2.9827 -6.6572 0.9749 C.2 1 noname 0.0614 6 C2 1.0873 -6.1327 -2.4301 C.2 1 noname 0.0409 7 C3 1.8745 -6.6442 1.8139 C.2 1 noname 0.1045 8 C4 4.2152 -7.0809 1.4579 C.2 1 noname 0.0438 9 C5 0.1998 -5.0373 -2.3281 C.2 1 noname 0.0671 10 C6 1.5798 -6.4675 -3.7138 C.2 1 noname -0.0044 11 F1 0.7209 -6.2476 1.3619 F 1 noname -0.1491 12 C7 1.9990 -7.0551 3.1360 C.2 1 noname 0.0636 13 C8 4.3397 -7.4918 2.7799 C.2 1 noname 0.0109 14 O3 -0.2972 -4.6794 -1.1250 O.3 1 noname -0.2400 15 N2 -0.1549 -4.3397 -3.4519 N.2 1 noname -0.2228 16 C9 1.2294 -5.7580 -4.9188 C.2 1 noname -0.0184 17 C10 3.2316 -7.4789 3.6190 C.2 1 noname 0.0640 18 C11 -1.5102 -5.3783 -0.8871 C.3 1 noname 0.0441 19 C12 0.3235 -4.6659 -4.6948 C.2 1 noname 0.0023 20 C13 1.7524 -6.1203 -6.2443 C.2 1 noname -0.0202 21 F2 3.3481 -7.8634 4.8564 F 1 noname -0.1601 22 C14 1.3891 -5.4150 -7.4465 C.2 1 noname -0.0555 23 C15 2.6670 -7.2237 -6.4173 C.2 1 noname 0.0134 24 N3 1.9172 -5.8166 -8.6602 N.3 1 noname -0.0737 25 C16 3.2317 -7.6369 -7.6509 C.2 1 noname 0.0125 26 C17 2.8085 -6.8553 -8.7569 C.2 1 noname 0.0237 27 C18 1.6889 -5.3719 -9.9203 C.2 1 noname -0.0415 28 N4 3.1901 -7.0152 -10.0311 N.2 1 noname -0.2176 29 C19 0.6514 -4.3656 -10.2894 C.2 1 noname 0.0264 30 C20 2.5257 -6.1015 -10.7711 C.2 1 noname 0.0483 31 O4 -0.1462 -4.0268 -9.3886 O.2 1 noname -0.2864 32 N5 0.4694 -3.7291 -11.6076 N.3 1 noname -0.0574 33 C21 0.0318 -2.3086 -11.5963 C.3 1 noname 0.0298 34 C22 0.7380 -4.3666 -12.9138 C.3 1 noname 0.0298 35 C23 1.2357 -1.4825 -12.1290 C.3 1 noname 0.0600 36 C24 2.0135 -3.5874 -13.3515 C.3 1 noname 0.0600 37 O5 1.9539 -2.1257 -13.2340 O.3 1 noname -0.3786 38 H1 0.8658 -7.6201 -1.1040 H 1 noname 0.1507 39 H2 5.0842 -7.0910 0.7999 H 1 noname 0.0641 40 H3 2.2633 -7.3142 -3.7777 H 1 noname 0.0648 41 H4 1.1301 -7.0450 3.7940 H 1 noname 0.0684 42 H5 5.3063 -7.8241 3.1586 H 1 noname 0.0653 43 H6 -1.6714 -5.4712 0.1869 H 1 noname 0.0535 44 H7 -2.3395 -4.8290 -1.3328 H 1 noname 0.0535 45 H8 -1.4509 -6.3713 -1.3328 H 1 noname 0.0535 46 H9 -0.0231 -4.0449 -5.5208 H 1 noname 0.0846 47 H10 0.7054 -4.5661 -7.4376 H 1 noname 0.0802 48 H11 2.9574 -7.7966 -5.5367 H 1 noname 0.0630 49 H12 3.9239 -8.4741 -7.7404 H 1 noname 0.0659 50 H13 2.6425 -5.9770 -11.8477 H 1 noname 0.0862 51 H14 -0.7832 -2.2248 -12.3152 H 1 noname 0.0459 52 H15 -0.1317 -2.0381 -10.5531 H 1 noname 0.0459 53 H16 0.9963 -5.4097 -12.7311 H 1 noname 0.0459 54 H17 -0.0852 -4.1183 -13.5838 H 1 noname 0.0459 55 H18 0.8275 -0.5680 -12.5593 H 1 noname 0.0580 56 H19 1.9646 -1.4264 -11.3205 H 1 noname 0.0580 57 H20 2.8053 -3.8771 -12.6607 H 1 noname 0.0580 58 H21 2.1318 -3.7631 -14.4207 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 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 9 15 1 15 10 16 2 16 12 17 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 19 1 22 17 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 1 28 24 27 1 29 25 26 1 30 26 28 2 31 27 29 1 32 27 30 2 33 28 30 1 34 29 31 2 35 29 32 1 36 32 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 37 1 41 36 37 1 42 4 38 1 43 8 39 1 44 10 40 1 45 12 41 1 46 13 42 1 47 18 43 1 48 18 44 1 49 18 45 1 50 19 46 1 51 22 47 1 52 23 48 1 53 25 49 1 54 30 50 1 55 33 51 1 56 33 52 1 57 34 53 1 58 34 54 1 59 35 55 1 60 35 56 1 61 36 57 1 62 36 58 1 @SUBSTRUCTURE 1 noname 1