7847104 -OEChem-05042418253D 61 63 0 1 0 0 0 0 0999 V2000 -0.6243 -0.4837 -0.5602 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4415 -1.2274 0.9631 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8999 -1.2025 -2.3365 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8232 -1.6351 -0.8563 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1205 0.4247 1.1838 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9838 -2.0435 -0.1006 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2863 -1.7037 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4215 -0.2283 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9059 -3.5391 0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4647 0.7252 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 -0.8480 -1.2588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6352 -1.2569 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9456 -0.2976 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5148 -1.2279 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4628 1.0029 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 -0.8194 1.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 1.3256 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8036 -0.7119 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2533 -1.7690 2.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0247 0.3478 -2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 1.2658 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6880 1.0663 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -2.6207 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9091 1.9681 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 2.6176 0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3211 2.1476 1.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 1.9481 1.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3893 -2.5437 1.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 3.2526 -1.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 3.5774 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5442 2.4887 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 -1.5243 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1424 -1.9913 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3479 -2.3073 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6115 0.0611 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 -0.1101 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8605 -1.7184 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8833 -4.1248 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7676 -3.8672 0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -3.7827 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 -1.7166 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5369 -2.4586 2.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 -1.1951 3.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 1.2100 -1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 0.6576 -2.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 0.1398 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3228 1.0302 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6166 0.6502 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -2.7497 1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7910 -3.3608 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2940 -2.8898 -0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 1.7456 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9303 2.8971 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0409 -3.1451 0.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8573 -3.2168 2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1612 -1.8624 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 2.5722 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 2.2136 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0124 3.9960 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9518 4.5773 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 3.1760 2.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 18 1 0 0 0 0 2 12 2 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 21 2 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 41 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 2 0 0 0 0 16 19 1 0 0 0 0 17 25 2 0 0 0 0 19 28 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 29 1 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 58 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M END > 7847104 > 1.2 > 1 117 64 7 112 85 36 72 22 3 97 102 98 58 4 16 13 74 57 110 40 127 95 128 46 77 39 79 119 15 66 6 120 76 20 80 65 41 35 53 126 82 18 52 10 62 47 87 32 90 60 55 12 99 28 63 86 108 81 27 67 124 42 91 84 125 38 113 11 48 121 88 107 45 70 51 75 105 101 21 37 43 9 89 8 123 5 25 115 50 24 111 56 30 68 129 14 122 106 114 92 109 71 19 96 54 118 93 103 17 78 83 44 31 104 116 69 26 94 59 23 49 100 29 34 33 61 73 2 > 36 1 -0.43 10 -0.14 11 0.34 12 0.57 13 0.09 14 -0.14 16 0.17 17 0.31 18 0.63 19 0.14 2 -0.57 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 37 0.37 4 -0.73 47 0.15 48 0.15 5 -0.62 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 0.3 60 0.15 61 0.15 8 0.14 > 10 > 8 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 donor 1 5 acceptor 6 10 21 22 26 27 31 rings 6 15 17 24 25 29 30 rings 6 5 13 14 15 16 17 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 4 > 0077BCC000000001 > 81.7713 > 40.628 > 10319926 262 18334020488110037837 10554248 39 16271931459243865492 11399510 152 18335144176146004138 11497681 19 17488170694679044047 12128747 34 18264774259452284574 12664476 115 18343869930973666168 12925494 130 18337952269003944861 13911987 19 17203886341141668269 144659 39 17917994988064108492 15183329 4 16774079583443168840 15348495 7 18263364702767822114 19377110 9 16805603663968815224 20691028 202 18045501915770072669 20721686 56 18342170042551962577 21033648 29 18408602548234750340 21307412 95 8934458349050695048 21315759 148 18334019380156324458 22122407 14 17916868997783877073 23569914 2 17833504060879839684 2747138 104 18115884042991490699 3552219 110 17202197620547486535 3882209 13 17543912764226731531 397830 11 18412549829106193562 4144715 1 18264781968892343387 497634 4 16988274400030869279 5104073 3 18260827051574550386 5364581 5 18335422412685750240 57035037 87 17632028473223071961 57724786 102 17417542306115096190 6697151 62 17836629835214561622 > 610.4 18.56 3.99 1.92 12.48 0.87 0.09 4.84 8.66 -2.11 0.54 -0.05 0.21 5.14 > 1298.985 > 340.4 > 2 5 10 $$$$