11581915 -OEChem-04262414273D 51 55 0 1 0 0 0 0 0999 V2000 -3.0604 -0.6953 1.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3939 3.8149 -1.4712 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 0.7054 0.1615 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2983 2.3177 -1.5321 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1715 -3.4079 1.2573 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 -1.7850 1.0980 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0202 2.6350 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1634 2.3074 0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 0.6538 1.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2235 1.9103 -0.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 -1.9588 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5348 0.9726 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0580 2.6650 -1.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5675 -3.0631 1.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1530 3.8069 -0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 3.3224 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 1.6694 2.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1003 3.0038 1.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5383 -2.3735 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8347 -1.6990 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 0.3433 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 1.1176 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -2.5334 -2.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0773 -1.8589 -2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -0.9328 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 -2.2761 -3.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -1.1582 0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -1.9483 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0351 -2.4002 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8651 -3.1550 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -1.5988 1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9350 -0.8792 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 0.2054 0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9552 -3.8928 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 -2.9172 2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 -3.3686 1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5157 4.6415 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6842 4.3724 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3692 1.4341 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 4.5536 -2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 3.7940 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5495 -2.5857 -0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6572 -1.3905 -0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6504 0.8035 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9818 -2.8603 -3.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -1.6627 -2.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 -2.4020 -4.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4200 -0.4041 0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3196 -1.8282 0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -2.6224 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 -3.9766 1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 32 1 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 10 2 0 0 0 0 3 21 1 0 0 0 0 4 13 2 0 0 0 0 4 22 1 0 0 0 0 5 29 2 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 13 1 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 11581915 > 0.8 > 1 18 16 44 95 118 71 42 74 67 146 101 15 78 136 52 43 116 58 12 93 29 140 41 138 131 66 69 123 5 70 125 92 40 135 21 149 86 33 50 115 143 77 105 104 38 87 64 72 60 68 47 2 35 39 62 20 109 65 53 76 84 4 113 3 57 106 83 82 141 110 45 122 103 46 75 34 90 63 139 79 23 133 94 13 61 97 36 30 150 48 144 26 137 8 91 25 24 51 11 132 147 151 96 80 27 112 100 19 98 22 129 31 9 121 10 134 99 130 108 81 14 114 37 119 32 102 49 120 6 117 28 73 55 148 54 145 85 128 111 124 17 152 89 107 88 126 142 127 59 56 7 > 45 1 -0.87 10 0.26 11 -0.14 12 -0.15 13 0.11 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 0.31 22 0.16 23 -0.15 24 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 0.16 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.27 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 5 -0.62 50 0.15 51 0.15 6 0.51 7 -0.05 8 0.05 9 0.1 > 5 > 11 1 1 cation 1 1 donor 1 2 donor 1 3 acceptor 1 5 acceptor 3 2 4 13 cation 5 2 7 10 13 15 rings 6 11 19 20 23 24 26 rings 6 3 4 10 13 21 22 rings 6 5 25 27 28 29 30 rings 6 8 9 12 16 17 18 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 00B0B9DB00000001 > 98.7725 > 55.956 > 10483366 6 17831550134591323565 10622 236 18341322366600574231 11135926 11 18041851743571491452 11427363 43 18055883633354941079 11524674 6 17551500051492175888 11552529 35 18058154056315451256 11720765 8 17983260959450618829 12539773 59 17771659929051162267 12553582 1 17482009125742295597 12788726 201 18131359643571959457 13004483 165 17916570059955190487 13911987 19 17395028985324600124 14114206 34 17459750311770296994 14674994 50 18054203476149950444 14725015 67 16895974440243248435 15403338 16 18041009388746946875 15420108 30 17478888286715069633 15484559 13 15874169714371069852 16110190 28 18119823413128513314 19026451 147 17840290443897925438 19311894 1 17624148491702847614 19319366 153 17617390914285513007 20028762 73 17689152305984305981 21133410 90 17487303081236388981 21315764 21 18046599443264311135 2132832 1 18270102600190623394 238 59 17684911884392156503 238918 7 17332245299346213166 4017518 198 17627512635831239182 44880168 125 17624127210045404130 463206 1 17767117975307848047 563151 97 18120096336325418428 6287921 2 17052195311865774313 6438754 60 17984687081787115735 7471813 234 18270383010231781126 > 592.48 8.66 5.8 2.43 6.4 2.19 -0.97 -6.32 1.19 -0.28 -0.47 -2.64 -1.15 -5.21 > 1331.075 > 308.3 > 2 5 10 $$$$