24867731 -OEChem-04242423543D 59 62 0 1 0 0 0 0 0999 V2000 -3.1313 2.8169 2.0148 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 3.0702 0.1511 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1283 3.6785 2.0399 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5048 -2.6393 0.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0769 -1.6844 2.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 0.9469 2.7511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5317 0.9025 -1.8158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0045 0.6786 0.4279 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0471 -0.3844 0.4457 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7928 0.8611 -0.8356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8233 1.0337 -2.0346 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2969 0.0059 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5324 -0.7372 -0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1885 -0.0742 -2.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 -0.2187 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1074 2.3886 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5811 -1.6244 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3188 1.3745 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -0.8915 0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 -0.0635 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6381 -1.3525 -1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5052 -0.4678 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9109 2.7556 1.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4740 -2.1761 1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 -1.0422 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 -2.3310 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5677 -1.3287 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5121 0.8574 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 -2.1759 -1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -3.0369 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5833 -2.6132 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0679 -3.8853 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5029 2.1287 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 3.0115 -1.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5349 2.2169 -2.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 1.7221 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4019 0.9850 -2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5111 1.0660 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 -0.0790 2.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -1.5674 -1.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -0.3655 -3.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 2.5266 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8324 3.2064 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5795 2.4895 -2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3092 0.8131 0.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7256 -1.5282 -2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 -2.5213 2.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0482 -0.9218 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -3.2118 -2.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 -1.0156 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6181 -2.9375 -1.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 -4.0350 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 -3.2829 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -4.5880 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -3.7580 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4994 -4.2863 1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4975 2.3958 1.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5173 4.0916 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5489 2.4212 -3.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 28 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 2 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 18 23 1 0 0 0 0 19 22 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 21 26 2 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 24 30 1 0 0 0 0 24 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 33 2 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 35 2 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 24867731 > 1 > 2 7 16 13 18 12 15 6 8 4 9 3 5 19 10 14 1 11 17 > 48 1 -0.34 10 0.44 11 0.14 12 0.14 13 -0.29 14 -0.29 15 -0.14 17 0.66 18 0.57 19 -0.14 2 -0.34 20 -0.15 21 -0.15 22 0.05 23 1.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 -0.15 35 -0.01 4 -0.43 40 0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.28 8 -0.66 9 0.5 > 8.8 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 7 28 33 34 35 rings 6 15 20 21 25 26 29 rings 6 19 22 24 27 30 31 rings 6 8 9 10 11 13 14 rings > 35 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 017B739300000002 > 121.1964 > 35.53 > 11578080 2 17399527109406458873 12633046 712 18126540514304577871 12788726 201 18202292419692009513 13009979 54 18271237215002646138 13583140 156 17680443160268696281 13726171 33 17345770679801324136 14068700 675 18340469111544950026 14787075 74 18267017448204590549 14955137 171 17758419382559753314 15219462 58 18271811284652751512 15420108 30 17404299603460415208 15664445 248 17699841027705119392 15840311 113 18114462276321271293 19319366 153 18191850417735145502 19930381 70 18040703767020693822 22907989 373 18267888226779932302 23559900 14 18260820553631922586 238 59 17676198070627968094 6669772 16 17406262713142956097 70251023 43 17968367945054337922 > 670 8.5 4.27 2.37 0.16 0.18 -0.43 -2.95 2.78 -1.25 -1.14 0.99 1.33 -3.2 > 1473.754 > 360.8 > 2 5 10 $$$$