69783 -OEChem-04192420373D 58 63 0 0 0 0 0 0 0999 V2000 -0.6959 0.2493 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6958 0.2494 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3942 -0.9586 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3946 -0.9582 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 -2.1835 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7080 -2.1834 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4227 1.5142 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4221 1.5147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 -0.9269 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -0.9263 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3939 -3.4085 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -3.4084 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 -4.6162 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6965 -4.6162 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 2.1084 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 2.1092 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7635 2.1092 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 2.1095 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5378 -0.9121 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -0.9116 -1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -0.9117 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -0.9107 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4590 3.3180 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4575 3.3191 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4581 3.3188 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4570 3.3195 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9323 -0.8816 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -0.8809 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9330 -0.8810 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -0.8798 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 3.9232 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8043 3.9242 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6298 -0.8660 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6302 -0.8649 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 -3.4701 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4800 -3.4697 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 -5.5571 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 -5.5570 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5008 1.6494 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.6503 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4994 1.6508 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4991 1.6510 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 -0.9256 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0095 -0.9253 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -0.9248 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 -0.9238 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7296 3.7886 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7277 3.7900 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7282 3.7902 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7269 3.7908 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4749 -0.8700 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4764 -0.8694 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4762 -0.8689 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4756 -0.8675 2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3465 4.8650 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3447 4.8663 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7156 -0.8421 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7160 -0.8409 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 2 4 2 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 16 2 0 0 0 0 8 18 1 0 0 0 0 9 19 2 0 0 0 0 9 21 1 0 0 0 0 10 20 2 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 24 1 0 0 0 0 16 40 1 0 0 0 0 17 25 2 0 0 0 0 17 41 1 0 0 0 0 18 26 2 0 0 0 0 18 42 1 0 0 0 0 19 27 1 0 0 0 0 19 43 1 0 0 0 0 20 28 1 0 0 0 0 20 44 1 0 0 0 0 21 29 2 0 0 0 0 21 45 1 0 0 0 0 22 30 2 0 0 0 0 22 46 1 0 0 0 0 23 31 2 0 0 0 0 23 47 1 0 0 0 0 24 32 2 0 0 0 0 24 48 1 0 0 0 0 25 31 1 0 0 0 0 25 49 1 0 0 0 0 26 32 1 0 0 0 0 26 50 1 0 0 0 0 27 33 2 0 0 0 0 27 51 1 0 0 0 0 28 34 2 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 29 53 1 0 0 0 0 30 34 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 M END > 69783 > 0.8 > 1 > 48 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 > 4 > 6 6 1 2 3 4 5 6 rings 6 10 20 22 28 30 34 rings 6 5 6 11 12 13 14 rings 6 7 15 17 23 25 31 rings 6 8 16 18 24 26 32 rings 6 9 19 21 27 29 33 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0001109700000001 > 139.8231 > 30.478 > 10190108 129 18193864607852985291 10675989 125 18410281520113312981 1100329 8 18339079410019160106 12608794 3 18269016265543637491 12788726 201 18341060682664026924 13140716 1 18265897045434595163 13911987 19 18334016124935319255 14068700 675 18342160172721923613 14178342 30 18196367022554260016 14466204 15 18337948966025732384 14790565 3 18338813259253431972 14955137 171 18194707885678890864 15131766 46 15050298315894704250 15219462 58 16805325453194507233 16112460 7 18270972331157520368 19591789 44 18410862061492999684 20028762 73 18201717379474962767 20739085 24 18191329215506763601 20764821 26 18193832871580473374 20905425 154 17908431595408987270 21033648 29 18058427864654232688 22311459 1 18410573985368547474 2334 1 17978228592728499714 23559900 14 18199473336872710990 283562 15 18411416172968481723 3027735 51 18339360752236629771 3178227 256 18336558178343436411 3380486 145 17975709293835376137 350125 39 18410298003517683001 469060 322 18336842896288961169 59554788 170 18336833090525319493 70251023 43 18343582941190590287 > 699.7 9.27 6.03 1.3 0 0.13 0 -1.48 0 0 0 0 0.62 0 > 1606.035 > 331.3 > 2 5 10 $$$$