441145 -OEChem-04272401093D 109113 0 1 0 0 0 0 0999 V2000 0.3324 -3.2317 0.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 -1.6365 -0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4324 -1.3587 0.6662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 -0.7602 -1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0397 1.0300 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6670 1.0930 -0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0940 1.2093 -1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5953 2.3373 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 0.7208 -3.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2728 1.1909 2.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 3.3073 1.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7028 -3.0539 0.4995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7962 -3.0409 -0.2140 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4339 -3.7067 -0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0112 -1.5559 0.5558 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7959 -3.6027 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2522 -1.2640 -1.6860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3912 -3.4100 -1.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 -0.7694 1.7034 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6760 -3.5586 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -2.5701 -2.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6713 -0.1987 1.4821 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3118 0.4248 1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -3.8154 1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -0.2386 -2.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6253 0.7408 0.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5927 0.4611 -0.6949 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4707 -3.1968 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8788 1.5875 -1.4729 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4417 1.1448 -1.8050 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8745 2.0514 1.5411 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3275 -1.5128 3.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 0.7763 -0.3697 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7298 3.0048 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2377 -5.2856 1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1103 3.2099 -0.6960 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8492 1.8434 -1.3725 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6207 1.9891 -2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2075 2.0342 0.5234 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5382 1.8194 2.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7007 -0.4400 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0026 4.1430 -1.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0569 2.0030 -2.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 1.9580 1.9059 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1495 2.9270 2.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0258 2.2529 1.8412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1276 2.9471 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 -4.7919 -0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -1.0719 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0316 -4.6675 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5459 -3.0882 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 -4.0812 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3208 -2.3806 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 -0.4629 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -3.5063 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4656 -4.5937 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 -2.5400 -3.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -2.8327 -3.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1230 -0.5640 2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2837 0.9542 2.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0210 1.1399 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 -3.4669 2.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6559 -3.7469 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -0.1436 -3.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3750 -0.5649 -2.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5686 0.2079 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 0.2486 0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6056 -4.2506 1.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 -2.7150 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9018 -2.7021 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 2.4840 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9526 1.8699 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9180 2.5627 1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3207 -1.7301 3.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8622 -0.8498 3.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7095 -2.4113 3.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 0.9005 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 2.6047 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8189 3.9718 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4823 -5.8321 0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 -5.7665 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1812 -5.4428 1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1428 3.7091 -0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8510 1.1250 -3.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 2.4991 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0197 2.6876 -3.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 2.8883 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 1.2621 3.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7691 2.7730 3.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 1.2603 2.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7908 -1.2755 -0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7145 -0.2127 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1221 -0.8004 1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6649 1.9851 -0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1789 5.0802 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5358 4.4056 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9779 3.6912 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 2.6023 -3.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 2.4451 -2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 0.9604 2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 0.5947 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 2.9375 3.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1791 2.6417 3.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1550 3.9520 2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3550 0.8395 -4.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1442 3.2775 -0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1998 2.2444 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5509 3.8306 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3125 1.3812 2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 15 1 0 0 0 0 3 22 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 26 1 0 0 0 0 5 37 1 0 0 0 0 6 30 1 0 0 0 0 6 94 1 0 0 0 0 7 37 1 0 0 0 0 7101 1 0 0 0 0 8 39 1 0 0 0 0 8 47 1 0 0 0 0 9 43 1 0 0 0 0 9105 1 0 0 0 0 10 46 1 0 0 0 0 10109 1 0 0 0 0 11 46 2 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 13 28 1 0 0 0 0 14 18 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 23 1 0 0 0 0 19 32 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 35 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 30 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 31 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 30 1 0 0 0 0 29 38 1 0 0 0 0 29 71 1 0 0 0 0 30 72 1 0 0 0 0 31 34 1 0 0 0 0 31 40 1 0 0 0 0 31 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 32 76 1 0 0 0 0 33 39 1 0 0 0 0 33 41 1 0 0 0 0 33 77 1 0 0 0 0 34 36 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 35 82 1 0 0 0 0 36 37 1 0 0 0 0 36 42 1 0 0 0 0 36 83 1 0 0 0 0 37 43 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 39 44 1 0 0 0 0 39 87 1 0 0 0 0 40 88 1 0 0 0 0 40 89 1 0 0 0 0 40 90 1 0 0 0 0 41 91 1 0 0 0 0 41 92 1 0 0 0 0 41 93 1 0 0 0 0 42 95 1 0 0 0 0 42 96 1 0 0 0 0 42 97 1 0 0 0 0 43 98 1 0 0 0 0 43 99 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44100 1 0 0 0 0 45102 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 47106 1 0 0 0 0 47107 1 0 0 0 0 47108 1 0 0 0 0 M END > 441145 > 1.4 > 1 8 26 35 25 31 17 36 30 28 18 23 39 34 24 5 20 42 33 40 12 14 16 29 15 7 32 41 38 9 19 6 10 27 22 2 37 11 4 3 13 21 > 30 1 -0.56 10 -0.65 101 0.4 105 0.4 109 0.5 11 -0.57 12 0.28 13 0.28 14 0.28 15 0.28 17 0.56 2 -0.56 22 0.28 26 0.28 27 0.28 3 -0.56 30 0.28 37 0.56 39 0.28 4 -0.56 43 0.28 44 0.06 46 0.66 47 0.28 5 -0.56 6 -0.68 7 -0.68 8 -0.56 9 -0.68 94 0.4 > 15 > 23 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 41 hydrophobe 1 45 hydrophobe 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 1 9 donor 3 10 11 46 anion 5 1 12 14 16 18 rings 5 2 13 17 20 21 rings 5 3 15 19 22 23 rings 6 4 17 25 27 29 30 rings 6 5 26 31 34 36 37 rings > 47 > 17 > 0 > 0 > 0 > 0 > 1 > 1 > 0006BB3900000001 > 158.8689 > 116.904 > 10305334 12 18339366378264090677 10842051 180 18264765640313303495 11445158 3 18050846611458187063 12156800 1 17833596518676853967 12422481 6 17603299354083427900 12655364 74 17104277424995402044 12788726 201 17978790443755349006 13782708 43 12036265279385776240 14664723 55 18411707616401003052 14840074 17 17894633681541090277 15297060 5 18337663213868496616 15448158 71 18262500538315658468 15513586 35 17535748829959537756 16067690 210 17632571669288132992 16112460 7 18409444821628834264 161222 10 18269004231457282324 19319366 153 18412542076816532952 21033650 10 18124318474582873774 21458453 9 17749690531629674393 21772528 278 18268455536120345928 21792965 68 17986381399552633600 22121540 332 18121534359862604259 392239 28 16588296228620483267 44280116 191 18270694047564180488 469060 322 16443622540214357971 50150288 127 17325255021092503837 5252454 2 18340752802107197467 6034566 193 18336267928732455373 6700243 42 15767491067732892359 > 902.68 14.76 6.38 3.21 0.22 5.11 0.09 -20.47 -0.88 2.1 -0.75 0.75 -1.32 -4.09 > 1888.439 > 511 > 2 5 10 $$$$