471002 -OEChem-05042412063D 81 84 0 1 0 0 0 0 0999 V2000 0.3220 -3.1472 -0.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9060 -2.6372 1.3726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 2.9673 -0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7440 0.6166 -1.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6363 1.3633 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2595 -2.0805 0.1406 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6749 -0.5561 1.0481 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -0.7690 -0.4385 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5171 0.4071 0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9447 0.0603 -0.3408 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5651 -1.9636 0.0037 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7785 -0.6326 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9157 0.7518 0.3441 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0168 -1.4774 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 0.5865 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0350 1.7195 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 -0.5953 -0.0558 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5303 -1.9221 0.3077 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1043 0.7675 0.3507 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9994 -1.7626 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4216 -0.7883 -2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4966 0.4707 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 1.8358 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 -0.6256 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 1.8594 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0279 1.1307 1.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0887 1.9436 -0.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7485 0.6337 -0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4579 0.3445 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9385 2.2860 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8455 -0.7218 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 -1.8484 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6444 1.0280 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8472 1.3116 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 0.0148 -0.9881 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6584 0.2991 -1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8764 -0.8703 0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 0.3024 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4261 -2.2035 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -1.9231 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -1.7900 0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3879 -0.7447 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 2.5857 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 1.8397 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4769 -2.5530 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1277 0.5129 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -1.6417 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -2.7130 0.4758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9086 0.1053 -2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -1.6436 -2.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5531 -0.8743 -2.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 -0.3714 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 1.3823 2.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5189 0.4611 2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2052 2.8532 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3191 1.6931 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 1.3114 2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4825 2.0590 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.3653 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3925 2.2455 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4666 2.7057 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6148 -0.7342 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 0.5886 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 -3.8127 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2397 2.6803 0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 2.5848 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8701 2.8250 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7088 0.1804 1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9318 -0.8553 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4593 -1.5734 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4398 -2.7981 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3027 -1.8419 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8035 -1.8481 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8726 -2.0522 2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5264 1.9621 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5771 1.8748 0.1358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7177 -0.5282 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3541 0.8952 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0969 -0.6360 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4445 0.8450 -1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5305 -2.6504 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 64 1 0 0 0 0 2 18 1 0 0 0 0 2 74 1 0 0 0 0 3 23 2 0 0 0 0 4 28 2 0 0 0 0 5 33 2 0 0 0 0 6 37 1 0 0 0 0 6 81 1 0 0 0 0 7 37 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 45 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 24 32 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 29 33 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 35 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 36 80 1 0 0 0 0 M END > 471002 > 1 > 2 9 6 20 12 11 19 18 22 17 14 10 21 15 3 13 5 8 7 1 4 16 > 26 1 -0.68 11 0.28 12 -0.28 13 0.14 15 -0.12 16 0.06 18 0.42 2 -0.68 23 0.49 24 0.06 27 0.06 28 0.45 29 0.06 3 -0.57 33 0.45 34 0.06 35 0.06 37 0.66 4 -0.57 5 -0.57 6 -0.65 64 0.4 7 -0.57 74 0.4 8 0.14 81 0.5 > 7.8 > 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 30 hydrophobe 1 36 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 24 31 32 hydrophobe 3 6 7 37 anion 5 8 9 10 11 14 rings 6 12 13 15 17 18 20 rings 6 13 17 24 25 27 28 rings 6 8 9 12 15 16 23 rings > 37 > 9 > 0 > 0 > 0 > 0 > 1 > 12 > 00072FDA00000002 > 135.6624 > 86.425 > 10050765 1 18122906421588066916 10076449 9 18131073744383392681 10299344 5 17749389265696851410 11007060 377 18336555914647257907 11135926 11 18413387619018488327 11181472 205 16443897259328935820 11315181 36 18201723972454957505 11524674 6 17346881165296861886 11578080 2 16879893167916655821 11719270 70 18272932700941382182 12236239 1 17095519617447943313 13782708 43 17845370114935790646 13811026 1 18410290324041694072 14117953 113 18335137592150997821 14251764 18 18412547600439984534 14294032 229 18041278742730654933 1454969 45 18411415107304727047 14840074 17 14634860964159004072 14856354 85 18260837032999470286 15131766 46 17026013023836982844 15183329 4 18411987949480187576 15301273 46 17458344135156245598 15461852 350 18272090525967114351 15849732 13 18334015012512103836 18608769 82 18412543228120897452 18681886 176 18339074990444967657 19611394 137 17969798551800819235 20721686 56 18336833004489161499 21033648 29 18058717143982373248 21267235 1 18336270132319489273 21781051 124 18262811764778741786 21792961 116 18202008707638555336 23559900 14 18339356474148841033 23569917 315 18342463685277057487 23576562 1 17751368489026049756 249057 3 18410576214851641476 335352 9 18410292527729344876 3383291 50 17988924491888752134 350125 39 18410575068084680972 4073 2 17968100880315450146 4197921 191 18334299760839417028 4339292 15 12822999942884290877 44802255 64 15791718729685512491 5104073 3 18335705984428700827 5265222 85 18267313217386460638 59755656 215 18411420592542141678 6081469 158 18113332003114009885 6669772 16 17704078360966791918 > 720.36 23.5 2.55 1.34 32.04 0.4 -0.03 0.27 3.45 -1.28 -0.06 0.11 0.02 0.45 > 1528.766 > 399 > 2 5 10 $$$$