135205943
  -OEChem-04242409053D

 46 50  0     1  0  0  0  0  0999 V2000
   -3.5240    0.9645    1.0497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6792    0.2388   -0.1820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1250   -0.8548    0.0091 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8069    0.9391   -1.5072 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1113   -0.9724   -0.8373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2297   -2.8791    1.4825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9381   -0.4556   -0.8020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4839    0.4018   -1.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7650    0.9843   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3265   -0.1657   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.5304   -1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0314    0.3245    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293   -0.3419   -1.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    0.5578   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6328    0.8708    0.5216 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.0576    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6932    1.6963    1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516    0.7403   -0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329    1.8881    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5023    2.2049    2.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812   -1.9421    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -0.3322    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096    1.5061   -1.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0269   -0.1792   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9642   -1.4284    0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -2.2823    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782   -2.0109    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -1.3583   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7222   -0.2323   -2.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7915    1.1810   -2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5382    1.8389   -0.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4580    1.3212   -2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9812    0.1912    0.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8820   -0.8653   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111   -0.1739   -2.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470   -1.5890   -1.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    0.1278   -2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -1.3005   -1.0958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256    1.9618    2.1175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    2.3013    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    2.8535    3.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2661    2.4031   -1.6529 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4324    1.2913   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -1.6124    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1262   -3.1425    1.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9434   -2.6665   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6 21  3  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135205943

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
11
28
5
22
15
24
14
26
29
20
25
18
21
6
12
23
16
30
17
7
27
10
13
4
2
3
9
19
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.36
11 0.3
12 0.57
13 0.14
14 -0.14
15 0.12
16 0.05
17 -0.15
18 -0.05
19 -0.15
2 -0.48
20 -0.15
21 0.68
23 -0.3
24 0.11
25 -0.15
26 -0.15
27 0.16
3 -0.84
39 0.15
4 0.03
40 0.15
41 0.15
42 0.15
43 0.27
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.56
7 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 3 cation
1 4 cation
1 4 donor
1 5 acceptor
1 6 acceptor
3 3 6 21 cation
5 2 11 13 14 15 rings
5 3 7 8 9 10 rings
5 4 18 22 23 24 rings
6 14 15 16 17 19 20 rings
6 5 22 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
25

> <PUBCHEM_CONFORMER_ID>
080F143700000001

> <PUBCHEM_MMFF94_ENERGY>
70.5075

> <PUBCHEM_FEATURE_SELFOVERLAP>
63.049

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 9367340457851784837
10498660 4 13045953391219425140
11545043 162 18335136536052661883
11646440 116 16917351437067396227
117089 54 16882468499618788979
11796584 16 18261107452693470227
12166972 35 18412824685633519660
12236239 1 18341055121398757788
12422481 6 16056611927864883581
12553582 1 17704075105180587772
12633257 1 17346317150075162093
12760667 363 18060135410137837631
12788726 201 18059866043132916056
13782708 43 18269267023690011767
13862211 1 17632855321796749909
14528608 73 15285354037467843813
14739800 52 13469543655401969939
14950920 106 17558286559978131995
15183329 4 17895191056584568061
15188451 53 15195269959478653349
15352257 5 18260832626790584883
17349148 13 17275389823794025373
17844677 252 17967536774483037341
1813 80 17275384309151365896
18222031 100 17274820263859782584
20028762 73 16415470588820177413
20567600 234 13685998939168774250
20567600 247 18333447664122053786
20832881 197 18273491277963422833
21315764 119 17968372351933188823
22061861 79 18040150699655346574
221357 26 17240480269873129004
23522609 53 18056227810623301881
23536379 177 17967811630825252933
23559900 14 18261105314179350401
23569943 247 15937798611030594289
3004659 81 18410009914908001894
3411729 13 16915923253943150400
3472631 163 12108089768436914894
34797466 226 17313107487942923509
3886686 26 16476571232066574470
392239 28 15123510298241802795
4073 2 17240771717199411123
4340502 62 18262794194320598528
439807 62 18260834838740940475
46194498 28 17458345239300295638
465052 167 18343588455817633646
5104073 3 17775571948246347681
7495541 125 18341896345829226417
8863177 126 18197219359205106435
9841814 1 17703787067837013400

> <PUBCHEM_SHAPE_MULTIPOLES>
524.87
16
2.26
1.74
4.57
0.52
0.1
9.58
-2.93
-0.66
1.49
0.62
-0.38
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1174.822

> <PUBCHEM_SHAPE_VOLUME>
277.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
