65856
  -OEChem-09042101063D

 46 48  0     1  0  0  0  0  0999 V2000
   -2.5817    0.1643    0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0790    0.7812    0.1203 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154   -0.3754    1.2983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    2.5950   -0.1195 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2536    0.6411   -0.4668 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8396    0.1782   -0.7896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3555    2.1684   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    2.0637    1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    0.5463    1.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007   -1.3244   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3435   -1.9113    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9336   -2.0860   -1.8459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328    1.0450   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2154   -3.2984    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -3.4732   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4498    0.4641    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465   -4.0793   -0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    1.9011   -1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226    0.7415   -0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7509    2.1784   -1.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731    1.5986   -1.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9639    0.0054    2.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669   -0.5240    3.6835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9567    0.1937   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6209    0.4889   -1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    2.6362    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1325    2.5428   -1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0689    2.3523    1.4587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799    2.5090    1.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0980    0.1613    2.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.0693    0.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3700    2.2342   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1877   -1.3312    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2158   -1.6240   -2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0577   -3.7708    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9864   -4.0815   -2.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484   -5.1595   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    2.3800   -1.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6055    0.2909    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687    2.8495   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8641    1.8139   -1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9726   -0.4216    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0407    1.0969    2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6444   -0.2618    4.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509   -0.1153    3.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0714   -1.6133    3.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  2  0  0  0  0
 12 34  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65856

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
62
74
80
70
64
33
21
12
82
23
47
38
63
40
58
59
25
68
78
18
29
31
17
26
66
51
46
22
35
20
54
32
42
19
69
43
56
75
79
4
9
36
55
71
77
50
27
11
65
16
24
57
8
10
67
49
73
2
34
30
13
7
44
52
3
37
81
14
72
60
53
41
28
76
39
6
61
5
15
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.14
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 -0.15
22 0.28
3 -0.36
32 0.36
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.9
40 0.15
41 0.15
5 0.28
6 0.42
7 0.27
8 0.27
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0001014000000001

> <PUBCHEM_MMFF94_ENERGY>
73.0569

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.604

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18118714147461911478
11578080 2 17057258944773551360
12160290 23 18127677430538562615
12403259 327 17488438855262047882
12422481 6 17545015127733040394
12553582 1 17402621134768552038
12633257 1 17314786296269999905
12788726 201 18122334950604692367
12839892 36 18410570678791706387
133893 2 17766022509623479201
13583140 156 17095238125075261133
13681431 1 17407690514779933279
14178342 30 18194112152408825904
15906896 17 18267595791089081927
16752209 62 18270394026865125919
21524375 3 18341342145040536045
22112679 90 18116691076152075416
229495 10 16951109790035719757
22956985 138 18193564359290354659
23419403 2 16612194882575506816
23557571 272 17625523967304558214
23558518 356 17466521413585939596
23559900 14 17903928751674949925
23598291 2 18040990787074457348
25222932 49 17316226884673632947
2748010 2 16822738186956831686
3380486 77 17464767503402865374
35225 105 18200318852202485699
3729539 64 17764629475804994470
469060 322 14059249206615350890
5845 1 9981239005259860495
59444896 2 12559168601029363162
6138700 20 17907319666873283158
7364860 26 17981899536141856197
81228 2 17913478323288621927
84936 31 17769361739401174815
90525 40 18334574646275849765

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
6.28
4.14
2.5
0.02
4.17
-2.24
-6.1
-1.45
-3.05
1.79
2.27
0.48
-2.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
956.338

> <PUBCHEM_SHAPE_VOLUME>
250.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$