90303
  -OEChem-10101916423D

 43 44  0     0  0  0  0  0  0999 V2000
    2.6025   -1.6270    1.2001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    2.6025    1.1549 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9142    2.8256   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851    0.6345   -0.1433 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    0.7178    0.3134 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -0.8844   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5037   -1.7240   -1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8106    0.2495    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6627   -1.2521   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6103    1.0158    0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -1.2601   -2.9090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036    0.4742    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623   -0.4859    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361    0.6479    1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3020   -0.6924    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8223    1.7283    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4217    1.4204   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    1.8206   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6515   -0.9185    0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7712    1.1942   -0.9407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860    0.0249   -0.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -2.9335    0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -3.5785    1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8583   -2.7628   -1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4606   -1.7885   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0879   -2.1314   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747    1.9053    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384    0.0642   -0.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -0.2381   -3.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -1.9150   -3.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231   -1.2807   -3.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4948   -0.7718    0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5598    1.2436    1.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -0.0114    0.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    2.3472   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -1.8204    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3444    1.9281   -1.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371   -0.1501   -0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680   -3.5291    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -2.8908   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289   -4.5889    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -3.6321    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -2.9832    0.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90303

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
74
13
88
69
67
49
23
50
63
41
10
75
8
65
7
77
3
64
6
66
89
47
20
2
57
58
18
19
62
43
44
46
36
30
52
5
22
72
60
21
55
11
85
56
33
80
32
87
82
40
4
71
39
83
26
48
84
24
34
51
86
9
59
73
31
78
35
27
17
61
15
38
79
68
29
12
90
70
53
28
81
14
16
54
45
76
25
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
12 0.12
13 -0.15
14 -0.15
15 0.08
16 0.63
17 -0.15
18 0.63
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.28
26 0.15
27 0.15
28 0.37
3 -0.57
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.55
5 -0.55
6 -0.14
7 0.14
8 0.12
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
4

> <PUBCHEM_CONFORMER_ID>
000160BF00000001

> <PUBCHEM_MMFF94_ENERGY>
68.5643

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18113618989135056698
10616163 171 18341333292738580746
11578080 2 17387404645902150791
12107183 9 17690285902318601249
12236239 1 18341057379697292505
12553582 1 18339067255044843352
12596602 18 17632297899571656027
12633257 1 16415478281059059337
12788726 201 18059864908950612769
13167823 11 18413673521357563441
14341114 328 18411702088519357238
14840074 17 18341620308397014357
15183329 4 18334846192269516421
15375462 189 18412260640441818929
15537594 2 18342176669749569999
1813 80 18334024890446456293
20028762 73 18339360773996900322
20511986 3 18272642454971364425
20645477 70 17967533450325698656
21315763 178 18412263938971492409
21421861 104 18267314126927919451
21623969 137 18041013850948922667
235170 7 16732693939550234751
23598288 3 18127965313390233413
351380 3 18413389851631179774
445580 8 18201712933967247607
46194498 28 16950565548775327829
463206 1 18338517550770822858
5104073 3 17702394042818582169
602551 16 17132109173818137902

> <PUBCHEM_SHAPE_MULTIPOLES>
445.76
11.8
3.11
1.49
0.66
1.38
-1.01
1.23
-0.01
-1.54
0.72
1.23
0.66
-2.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
939.319

> <PUBCHEM_SHAPE_VOLUME>
246.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$