27187078
  -OEChem-04242404513D

 44 47  0     0  0  0  0  0  0999 V2000
    1.3064    2.5148   -2.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -1.0009   -1.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -1.2834    0.3704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866    2.7234   -1.4030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1738    1.3554    0.9377 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    0.9637    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.4059    0.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7190    1.5270    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -0.9030    0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    1.8361    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8466    2.5194   -0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    1.8486    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148    2.2953   -1.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6503   -0.0308    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4498    1.3388    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8094   -2.3649    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1480    2.9943   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4286    1.6559    1.7580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923   -1.5223   -0.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548   -2.5408   -0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0917    2.7960    0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325    2.1280    1.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141   -3.2685   -1.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1767   -2.7699    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -4.2253   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -3.7266    1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176   -4.4543    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    2.9071    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6609   -0.4007    0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521   -2.0377    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2969    2.0183    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1547    3.2302   -2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   -2.5969    0.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3714   -2.9419   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -2.7044    1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4344    3.5181   -1.4912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1640    1.1335    2.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1062    3.1622    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4682    1.9731    2.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9958   -3.1093   -2.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -2.2050    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -4.7925   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4914   -3.9011    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825   -5.1984    0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  2  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 31  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 22  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
27187078

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
12
9
8
14
1
10
11
4
6
13
3
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 -0.15
11 0.12
12 0.18
13 0.63
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 0.54
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.15
29 0.15
3 -0.55
30 0.37
31 0.15
32 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.63
6 0.09
7 0.12
8 0.36
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10

> <PUBCHEM_CONFORMER_ID>
019ED78600000002

> <PUBCHEM_MMFF94_ENERGY>
100.923

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18343023255095952256
104564 63 18197219359035619044
114674 6 17616270087114926795
11578080 2 17631150039977148682
12156800 1 18122941786459689294
12293681 160 16534001524118709108
12422481 6 18194151606041601283
12788726 201 17761788651338899148
13134695 92 17476631452651002751
138480 1 16971110658227642595
13965767 371 17698203764559865595
140371 6 17828203526180748554
14863182 85 18050870830963326861
14866123 147 18265319621974402754
16728300 4 16596168448724451986
17138139 8 17627185145244721805
1979834 28 17977699457870213265
20028762 73 17984406452523414519
21033648 29 18123168140391437056
21041028 32 17977946009823864894
21133410 62 18117528831821443823
21133410 90 17058376027909315627
21197605 99 18411990135608284587
21344244 78 17692807503277435019
21583282 1 17751103357138099606
21641784 216 17901111033848533452
23419403 2 12000980692428550374
283562 15 18049994795453600680
3383291 50 17549821080464264718
5309563 4 17043164966357418483
6669772 16 17911233915388732950
7471813 234 17694497452585749822
81228 2 18264183946504975882
9981440 41 15977723188606451944

> <PUBCHEM_SHAPE_MULTIPOLES>
528.97
7.01
6.29
1.54
5.18
5.75
0.32
-2.07
-2.56
-7.85
0.96
-0.72
-0.24
-1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1175.951

> <PUBCHEM_SHAPE_VOLUME>
278.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$