451714
  -OEChem-06042102423D

 66 66  0     1  0  0  0  0  0999 V2000
   -4.8946   -0.9772    1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265    1.2234   -1.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7262    2.4889    0.9541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1457   -2.9821    0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828    0.0554    3.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294   -3.1200   -2.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193    0.9188   -2.2260 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    1.0412    1.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336   -2.2022   -0.7086 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2767    0.9551    1.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628   -1.1531    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0196   -1.5788   -0.9822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4974    2.5276   -0.6711 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2123    0.3071   -0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247   -2.7982    1.5078 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9527    0.5408   -0.1995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2249   -0.9362   -0.5008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1356    1.1955    0.5175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5828    0.3449    1.7092 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7617   -1.6635    0.7369 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8335    0.9032    2.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    2.3165   -1.2628 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0309   -2.6179   -1.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018    3.3882   -2.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4085    1.8352   -1.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6424   -3.0835   -2.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9110    2.2324   -0.6720 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1634    1.1377    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -0.7817    0.8170 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7353    3.4717   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -1.0460    0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0416    0.1594    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294   -1.9885    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052   -0.1142    0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0542    0.6066    0.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9706   -1.0014   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603    1.3332   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.2814    2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9874   -1.7521    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6628    1.9129    2.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    0.9199    1.6821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1309   -1.2855   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9107    2.7718   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750    2.3728    1.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1051   -3.5368    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    3.7245   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341    4.2521   -2.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    2.9964   -3.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9819    0.4277    3.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    3.2317   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0402   -2.2396   -2.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -3.8338   -3.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1734   -3.5284   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1802    1.8633   -1.6689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -0.5233    1.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    4.2644   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8065    3.2445   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976    3.8675    0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.4275   -0.9251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3362   -1.3337   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4759   -1.9098    1.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250    0.4091    1.9961 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7562    1.0266    0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8583   -2.6078    2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9573   -3.6306    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277    0.7857    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4 20  1  0  0  0  0
  4 45  1  0  0  0  0
  5 21  1  0  0  0  0
  5 49  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  2  0  0  0  0
  8 28  2  0  0  0  0
  9 33  2  0  0  0  0
 10 34  1  0  0  0  0
 10 66  1  0  0  0  0
 11 34  2  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 42  1  0  0  0  0
 13 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 50  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 59  1  0  0  0  0
 15 33  1  0  0  0  0
 15 64  1  0  0  0  0
 15 65  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
451714

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.56
10 -0.65
11 -0.57
12 -0.73
13 -0.73
14 -0.73
15 -0.8
16 0.28
17 0.3
18 0.28
19 0.28
2 -0.56
20 0.56
21 0.28
22 0.34
23 0.57
25 0.57
26 0.06
27 0.36
28 0.57
29 0.36
3 -0.68
32 0.06
33 0.57
34 0.66
4 -0.68
42 0.37
44 0.4
45 0.4
49 0.4
5 -0.68
50 0.37
59 0.37
6 -0.57
64 0.37
65 0.37
66 0.5
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
16.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 donor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 10 11 34 anion
6 1 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
16

> <PUBCHEM_CONFORMER_ID>
0006E48200000001

> <PUBCHEM_MMFF94_ENERGY>
70.5432

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 18118402843410010014
12422481 6 18266195971828130993
12633257 1 18131071545534418261
14765038 42 18201721743408914506
14856354 85 17968383432960193170
14950920 106 17774718778715607193
15064986 96 18127701426657897739
15274700 242 17823115875484102698
15537594 2 18335415743070739186
16110190 28 18411141342068378820
21033648 29 15482128132102493313
21796203 349 18116738341956496976
3737641 26 18262798441880074786
999808 66 17968099707156102624

> <PUBCHEM_SHAPE_MULTIPOLES>
615.22
16.29
4.1
2.42
27.24
0
-0.15
2.29
-12.53
-1.73
2.65
-4.42
0.37
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1235.486

> <PUBCHEM_SHAPE_VOLUME>
356.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
