15209
 OpenBabel05082101303D

 64 68  0  0  1  0  0  0  0  0999 V2000
    3.5701    2.1463    2.3103 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7216    0.6216   -1.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522    1.9832    0.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -2.9885   -0.0941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -1.5931   -1.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -0.4110    1.4503 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9517    1.3469   -1.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -0.8894    0.0874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5939    0.3258    0.6009 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8260   -0.0342    1.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7575   -0.1976   -0.1975 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6037   -0.6351   -0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5484    1.0009    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    0.7761    0.9690 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6591   -1.4486   -1.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8210   -1.7938   -0.8586 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1116   -0.9293    0.1845 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5452    1.2006    1.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -1.9948    1.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    0.4090    0.6784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250    0.9566    1.9208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8951   -1.1561   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.8675   -1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365   -1.4495   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -2.0032    1.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829   -0.3691   -2.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6017    1.1306    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6658   -1.5467    0.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617    3.0060   -1.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257    1.9375   -1.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0454    0.7314   -1.3417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4673    1.0357   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7685   -0.7737    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6173    0.1677   -0.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    0.5170    2.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    2.0634    1.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    0.5210    1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.7133   -1.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -2.3412   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827   -2.0196   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    1.5243    2.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4513    2.0480    0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008   -2.8721    0.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704   -2.3487    1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1620   -1.6346    2.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    0.2708    2.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272   -2.2776   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846   -1.8718   -0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1452   -3.0170    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2983   -1.9728    1.7025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -1.8748    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964   -2.7685    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3922    0.0545   -2.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196   -0.7946   -2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    2.0779    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -2.0917    1.5816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4773   -2.2187    0.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3207    2.9362   -2.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8955    3.9813   -1.2866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    2.9761   -1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143    2.8894   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6871    1.8103   -2.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3702    1.1457   -1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9096   -0.0556    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 16  1  0  0  0  0
  4 52  1  0  0  0  0
  5 22  2  0  0  0  0
  6 28  1  0  0  0  0
  6 64  1  0  0  0  0
  7 31  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  1  0  0  0
 11 14  1  0  0  0  0
 11 22  1  6  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  6  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  1  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  6  0  0  0
 17 20  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 21  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 46  1  1  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 31  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15209

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
11 0.34
14 0.28
16 0.28
17 0.14
2 -0.56
20 -0.28
21 0.48
22 0.45
23 0.56
26 0.06
27 -0.14
28 0.34
3 -0.56
31 0.49
4 -0.68
5 -0.57
52 0.4
55 0.15
6 -0.68
64 0.4
7 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
3 23 29 30 hydrophobe
5 2 3 11 14 23 rings
5 8 9 11 13 14 rings
6 10 12 17 18 20 21 rings
6 17 20 24 26 27 31 rings
6 8 9 10 12 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
31

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
00003B6900000004

>  <PUBCHEM_MMFF94_ENERGY>
121.1481

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.833

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18339359772609799811
10498660 4 18410292493380357092
10670039 82 18187652401357637876
11578080 2 18192443974152337453
11595378 159 17167858638838367293
11796584 16 12103570770940247412
12236239 1 16226041223554609387
12403259 415 18343300383459984849
12553582 1 17418094295601894904
12596602 18 16515405196094337753
12788726 201 17024315342864477635
13224815 77 17988635298523111523
13583140 156 18337939096191321347
13617811 41 18041838527925271863
13726171 33 18260840284364209300
13782708 43 18412553110899538494
13944108 23 16611671489546318553
14251751 18 12247681556795762532
14289901 80 17749107764169842762
14739800 52 17604420925302292700
15082195 135 18334564755103570989
15163728 17 18042405729511441133
15575132 122 18259990408872016397
17349148 13 14562531760853230963
17980427 23 16732990816891300175
18186145 218 17917706911664491778
18608769 82 18198350752121893354
20645477 70 17346316055249008360
20775438 99 16053457493344856660
21033648 29 18340760516021442112
221357 26 17632584854921406448
22182313 1 18201709695577353984
22393880 68 18201432571581660582
23557571 272 18187088326059272893
23559900 14 18126561215788747058
238 59 17632002066672281028
341906 21 18040988536253449796
3472631 163 17386279888182536037
350125 39 18271536346563511065
3633792 109 15213562525618598579
460360 51 18267017258978467082
46194498 28 18058454386272801484
5281201 14 18201718470443537032
59755656 215 18131637798286093751
633830 44 17203607094593471520
7808743 9 18261679293787856956

>  <PUBCHEM_SHAPE_MULTIPOLES>
595.48
11.33
2.65
2.02
2.79
0.27
0.2
2.99
-3.08
-1.32
-0.48
1.12
0.66
1.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1299.153

>  <PUBCHEM_SHAPE_VOLUME>
326.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
