371886 -OEChem-05231306553D 67 67 0 0 0 0 0 0 0999 V2000 0.2808 0.2760 0.4103 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8421 -0.4556 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1647 -0.9232 -1.6136 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4615 -0.4021 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 1.5152 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2710 -0.1822 1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5549 0.6561 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6678 -1.5628 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 2.6519 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -0.6046 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 1.6606 -0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6854 -2.6905 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 3.9845 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 -1.1368 3.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 2.8714 -0.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -3.8982 -0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5401 5.1091 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -1.6101 4.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1048 3.8837 -1.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 -5.0288 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5573 -0.8040 -1.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 -1.7787 -1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1047 0.2891 -2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -1.6603 -1.3272 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4886 0.4074 -2.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -0.5673 -1.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 1.3892 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 1.8357 -0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 0.5587 2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3844 -1.0584 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4394 0.2736 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9716 1.1488 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6946 -1.2295 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2887 -1.9390 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5565 2.4346 2.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6115 2.7848 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.2383 2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0476 -1.3809 1.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6740 1.1702 -1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1365 2.0061 -1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 -2.3166 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 -3.0100 0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1063 4.2383 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2253 3.8950 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 -1.9714 3.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3780 -0.3520 4.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0743 3.3572 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6257 2.5426 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1216 -4.2603 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5477 -3.6004 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 4.9016 2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0608 6.0515 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 5.2435 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8180 -0.7916 3.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 -1.9852 5.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4300 -2.4186 3.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7772 3.4379 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6166 4.7384 -0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2175 4.2565 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8500 -4.7076 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 -5.8803 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4198 -5.3705 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 -2.6358 -0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4639 1.0398 -2.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4292 -2.4195 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9146 1.2550 -3.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4027 -0.4759 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 2 0 0 0 0 3 21 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 7 32 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 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 19 59 1 0 0 0 0 20 60 1 0 0 0 0 20 61 1 0 0 0 0 20 62 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 63 1 0 0 0 0 23 25 2 0 0 0 0 23 64 1 0 0 0 0 24 26 2 0 0 0 0 24 65 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 26 67 1 0 0 0 0 M END > 371886 > 1.2 > 1 2 3 7 12 4 6 10 11 8 9 5 > 19 1 -0.79 2 -0.79 21 0.18 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.63 4 0.55 5 0.37 6 0.37 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 0.37 8 0.37 > 15 > 6 1 17 hydrophobe 1 18 hydrophobe 1 19 hydrophobe 1 20 hydrophobe 4 1 2 3 4 cation 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0005ACAE00000001 > 55.4259 > 30.448 > 11578080 2 17704077330005289345 12788726 201 17769667394964998220 133893 2 15338825499856139674 15219462 58 17539083579895770911 15664445 248 17687467180133701231 15842332 3 17749098972556683315 17876694 64 17030773522189912712 17980427 23 17482501535105725553 20600515 1 17982702248002203633 20691752 17 17841989988463925337 23419403 2 17038992822657647738 23559900 14 18199470033858497591 394222 165 17389681695190427465 5845 1 14283098765934107204 > 520.12 7.08 6.16 3.42 1.98 2.71 -3.26 -2.57 3.25 8.01 -2.32 -5.52 -1.27 1 > 1006.616 > 313.9 > 2 5 10 $$$$