7186156
  -OEChem-04242421593D

 45 48  0     0  0  0  0  0  0999 V2000
   -1.5240    1.4798   -2.5297 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4723    1.8887    0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048   -3.7760    0.3414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -0.4603   -1.7902 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    0.4426    0.8228 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2515    1.1959    0.1179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650    2.3905    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6192    1.1489   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5225    2.3814    0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -1.2238   -0.7109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.7543    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8708    0.7419   -1.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5727    3.5844    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2037    3.5688    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465   -2.4249   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074   -1.5102    1.6642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8915    4.7717    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4967    4.7639    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6360    1.0216    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202   -0.3672    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -3.1694    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8847   -2.7124    1.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2704   -1.4182    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4031   -0.5593   -0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7243   -2.7213    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570   -1.8624   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0176   -2.9433   -0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5952   -3.4773    0.8223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034   -0.7929   -2.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6545    3.6028    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2735    3.6543    0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6891    0.3913   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8226   -2.7860   -1.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -1.1684    2.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419    5.7024    0.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0257    5.6895    0.8544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299   -4.1047   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2403   -3.2930    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2933   -1.2252    0.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679    0.2704   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8636   -2.0356   -1.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3767   -3.9561   -0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774   -4.4320    0.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153   -2.9069    0.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -2.9873    1.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 21  1  0  0  0  0
 15 33  1  0  0  0  0
 16 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  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 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7186156

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
39
26
36
40
31
8
43
37
16
28
44
29
38
25
4
41
10
33
13
20
35
5
42
19
30
9
45
15
22
27
11
14
23
7
21
18
32
1
24
34
17
3
12
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 0.12
11 0.18
12 0.63
13 -0.15
14 -0.15
15 -0.15
16 -0.15
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 0.08
26 -0.15
27 -0.15
28 0.28
29 0.37
3 -0.36
30 0.15
31 0.15
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
5 -0.63
6 -0.55
7 0.09
8 0.36
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
8

> <PUBCHEM_CONFORMER_ID>
006DA6EC00000002

> <PUBCHEM_MMFF94_ENERGY>
104.1362

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.779

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 16825875673520585425
10616163 171 18051979113109376590
107951 10 17404876851322892364
11014199 57 18411705348673679078
114674 6 18118681264675126890
11513181 2 16615627055957165654
11578080 2 17129267945530621040
12107183 9 18270983314206522067
12156800 1 16025431818178947987
12553582 1 18339073787737599554
12788726 201 17980466880954269333
13140716 1 18410853222845995720
13402501 40 18117276067419289138
13533116 47 17978518856173616915
138480 1 15023872142083557178
13911987 19 18120089752583457596
14659021 117 17978769243707112050
15274700 242 15809178591360443482
16719943 64 17114105461161589770
17859628 97 16897645684895182000
19930381 70 18266459999872459195
20775530 9 18333734623740248786
21133410 171 17470672890045870651
21133410 38 16974228349308988363
21133665 82 16759165494519080806
21796203 349 18046653336382176584
23728640 28 17765148367503616992
3383291 50 17835517124877282987
3737641 26 18340780324668749252
463206 1 18336550520295570707
469060 322 15360270280297121963
5265222 85 16825889361981914526
5309563 4 18412265077016824855
6443956 14 18337112388328007945
86090 222 17388828762241819803

> <PUBCHEM_SHAPE_MULTIPOLES>
543.68
7.97
6.76
1.34
3.34
5.43
-0.55
-9.48
-0.36
0.01
1.78
-1.39
-0.14
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1205.924

> <PUBCHEM_SHAPE_VOLUME>
287.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$