46760438 -OEChem-05082414363D 56 58 0 0 0 0 0 0 0999 V2000 -3.4235 -0.8264 0.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7368 1.5595 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2404 2.4322 -1.3821 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9478 -0.2700 -0.6698 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6771 1.0952 0.4684 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9803 1.6272 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 1.4864 0.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6983 0.5573 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 2.1540 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8018 0.6884 1.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2904 1.2257 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2147 0.6732 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3900 2.0237 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4155 0.5581 1.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 1.3287 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5463 1.6842 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3596 0.0902 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -2.0856 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4045 -0.2248 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3755 -1.3358 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9545 2.2521 -0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -2.6547 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7115 -0.2248 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3065 1.9371 -0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6851 0.6987 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1990 -2.3646 -1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6255 -3.4742 0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -2.8940 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 -4.0035 0.9276 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5234 -3.7135 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2755 2.6292 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2927 1.5692 1.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 0.6498 -1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 -0.4366 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 2.7766 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 0.1612 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 2.5708 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1017 -0.0690 2.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0876 0.5083 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 -1.9842 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -2.7638 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7723 -0.0825 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7765 0.5897 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7784 -1.1740 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7316 -2.2970 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 -1.3444 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7224 -1.2060 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 3.2248 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0223 -1.1818 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0646 2.6566 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7377 0.4544 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5227 -1.7239 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2841 -3.7054 1.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7607 -2.6662 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -4.6406 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5286 -4.1245 -0.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 10 14 2 0 0 0 0 10 36 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 17 23 2 0 0 0 0 18 22 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 52 1 0 0 0 0 27 29 2 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 46760438 > 1.2 > 1 61 54 11 59 7 41 87 47 63 26 49 25 62 3 70 33 82 74 69 77 37 18 52 67 9 65 55 57 76 66 32 15 30 22 81 39 60 36 46 16 42 23 43 71 83 53 85 90 58 29 34 44 45 5 78 75 31 10 40 84 17 8 35 64 48 14 86 88 6 2 72 79 20 56 27 80 38 21 24 73 19 50 28 12 89 4 13 51 68 > 44 1 -0.36 10 -0.15 11 0.12 12 0.57 13 -0.15 14 -0.15 15 0.09 16 0.54 17 0.08 18 0.42 19 0.3 2 -0.57 20 0.3 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.66 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 0.14 7 -0.14 8 0.06 9 -0.15 > 10 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 6 15 17 21 23 24 25 rings 6 22 26 27 28 29 30 rings 6 7 9 10 11 13 14 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02C981F600000001 > 95.2865 > 35.522 > 107951 10 17967533480280298123 11014199 57 17471569305454121218 11273773 46 18201164248438778598 11456790 92 10375584976123837597 11524674 6 18060696208317892919 11578080 2 17606383373363776639 12643181 29 18412542120436176842 13402501 40 18343588438595650918 14117953 113 18334008394184019077 14251757 5 18336827601794349402 14856354 85 16298391283527650193 14930077 153 17823148972375426460 15183329 4 18409167684621898872 15230672 131 18335697214090339730 15264996 44 18056747737477765054 15274700 242 17678430096649392554 15361156 5 18201438151119250916 15439362 3 18193272984735163065 15849732 13 18186803586723256092 15927050 60 18412537713494542671 16719943 64 18409163346204003714 17627616 140 18263081016389856586 18603816 31 17703779341074498366 18681886 176 18334006233230276625 19958102 18 18409724084713049606 21133410 230 17971223480032283827 21267235 1 18040720299025685817 21279426 13 18272657848545538670 23559900 14 18130218380377877824 249057 3 18408885161610266852 3298306 158 18412819167101021781 3383291 50 18266173018801111203 340366 18 18188495777983790820 4017518 198 18342454841865074527 4073 2 18340482396189753776 4408954 64 16447596265933070083 5085150 59 18271517629455406786 508706 21 18339639056979194055 513202 73 18044950209713634083 5265222 85 18337112375079511924 59755656 215 18412262805020946540 6371380 46 18342170081491310232 6437827 68 18413111680170316822 6669772 16 18412261696993704990 > 589.82 17.61 4.34 1.22 25.14 5.1 -0.06 -7.6 4.08 -2.43 0.1 0.64 0.16 1.98 > 1255.831 > 327.4 > 2 5 10 $$$$