70401744
  -OEChem-04192423023D

 40 41  0     0  0  0  0  0  0999 V2000
   -0.0631    0.0445    0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1679    0.3252    0.2118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -3.8248    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029   -2.4473   -1.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2886   -2.5641    0.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2180   -1.3595    0.4774 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0518    0.6638   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5635    0.7836   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3747   -0.2462    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    0.9458    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    1.3730    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7745   -0.1587   -1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8183    0.4371    0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    1.2597    0.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -0.2721   -0.9282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.5188    0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8170    1.1428   -1.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    1.8764    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6085    2.2705   -1.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880    3.0040    0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939    3.2011   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -2.6556    0.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400   -1.7474   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8444   -0.5331   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2942    1.8461   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716    0.4249   -1.3489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    2.0157    1.4797 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -0.7195   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6046    1.8141    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6569   -0.9290   -1.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.4399   -1.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9331    1.7368    2.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    2.4260   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327    3.7286    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4093    4.0796   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5204   -1.5737   -0.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -0.1744   -1.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9092   -0.5018   -0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -4.6002    0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2288   -2.6088   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 22  1  0  0  0  0
  3 39  1  0  0  0  0
  4 23  1  0  0  0  0
  4 40  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70401744

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
21
12
18
23
27
4
29
15
10
16
22
26
9
28
25
11
19
7
8
17
3
2
13
30
5
14
6
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.03
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.03
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.71
23 0.71
24 0.28
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
39 0.5
4 -0.65
40 0.5
5 -0.57
6 -0.57
7 -0.14
8 0.42
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 3 5 22 anion
3 4 6 23 anion
6 10 17 18 19 20 21 rings
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04323ED000000001

> <PUBCHEM_MMFF94_ENERGY>
87.3402

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.877

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18265338309361218017
105312 117 18115303363244143077
11545043 162 18343863329783025272
11796584 16 18410578341414503246
12107183 9 18117832197702505986
12403259 415 18201435913420060600
12500047 106 18409729547869310160
12643181 29 18338238147187186886
12788726 201 18191318275792310005
12954195 1 18341609313460065111
13140716 1 17902800987251420691
13583140 156 17846775209233856172
14142880 1 18259983748015848677
14251740 79 18411980282109158547
14251751 93 18411139125691330151
14713325 29 18260554420140957723
15021287 119 17095246904542354380
15042514 8 18118973722358246379
15230672 131 18117843201636428494
16752209 62 18262223521483216075
167882 2 17901377892824162087
17844677 252 18338804511233387492
20510252 161 18340485668427137193
21033648 29 18338790118234087272
21065201 7 18410568522586105760
21236236 1 18410012139347548900
21279426 13 18269563737252763350
21756936 100 17702672034297838513
22122407 14 15357699669408763645
23402539 116 18340763853358594279
23557571 272 18342741848970411380
23559900 14 18197211658365310672
23566358 2 18270968929823431759
25147074 1 18115853140516978155
283562 15 18409163346815855419
350125 39 18409168775464301755
4015057 19 17560791143964847688
4214541 1 18411702088862190080
469060 322 18114760303901285513
508706 21 18409459089442009862
5104073 3 18273212006990919600
5283173 99 18413106152473755216
5385378 56 18048043965009309841
559249 180 18334853884286885498
59755656 215 18411419505504439807
59755656 520 18340206284957243493
81228 2 18265621072790460489
9709674 26 18271249438469235430
9862522 239 17604983728614630565

> <PUBCHEM_SHAPE_MULTIPOLES>
458.69
11.63
3.64
1.14
20.36
1.93
0.16
-3.55
1.93
-5.99
-0.46
-0.29
-0.27
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
984.081

> <PUBCHEM_SHAPE_VOLUME>
252.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$