8425
  -OEChem-09292105083D

 26 27  0     0  0  0  0  0  0999 V2000
    3.6620    2.4492    0.3063 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -2.5956   -0.1276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887   -0.2937   -1.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031   -0.2647   -0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6026    0.0106   -0.6223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.4182   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5939    0.9312   -0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0431    1.3279   -0.4934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979   -1.0220    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5564   -1.3752    0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7851    0.9742    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2662   -0.1791    0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1786    1.6126    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -0.7372    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8737    0.5801    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5031   -1.2649   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3160    0.4156   -2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    1.8281   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5120    2.1423   -0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744   -2.0544   -0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9431   -2.2661    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1929   -0.1604    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5217    2.6381    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9760   -1.5413    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7581    0.8017    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -3.2811    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8425

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
3
5
4
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
18 0.15
19 0.15
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.45
3 0.29
4 -0.14
5 -0.14
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 donor
6 4 6 7 10 11 12 rings
6 5 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000020E900000002

> <PUBCHEM_MMFF94_ENERGY>
37.646

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18333739017644318801
10465860 228 18271248227087744496
10498660 4 14548739439897176307
10608611 8 18336543811667008453
11471102 22 18259984851410817914
12251169 10 18334575715828123263
12346645 44 18339643455209860132
12382932 28 18336266760580140833
12633257 1 18189330182506853201
12696612 119 18261115161995846620
13296908 3 16515398547558628223
13693222 15 17967533480158432265
13705890 14 8790880783336979220
13764800 53 16415482670784966327
13897977 13 18340206388067990097
14289901 80 18412823594832658571
15309172 13 18262229019078206622
15477762 27 8790593810617591280
15534591 1 17985826167058596316
15775835 57 18202283644878722928
16945 1 18266169531102153998
17804303 29 18044947761676895359
18186145 218 18343864437647243100
19049666 15 17683799917601568437
200 152 18341314661845639007
201361 129 18412827975741426792
20361792 2 14851895746309438367
20528008 55 18334573525821979349
21065199 12 18261114049926500977
21524375 3 18129093588577183166
21730867 7 18335706013776150338
21756936 100 18127689555526910852
22854114 111 18411698790037078544
23557571 272 13469533695736689621
23559900 14 18267300924472926787
251288 83 17095528443225986856
2748010 2 18115569475423074548
276578 36 18337675312538025292
5374978 207 18335145276279616753
549884 4 11887673953080422015
633830 44 18273500087015466396
6338986 31 9510923460830313292
7097593 13 18191018997965420819
7364860 26 18270968916606129478
9882013 296 17749669704911476672

> <PUBCHEM_SHAPE_MULTIPOLES>
304.69
6.98
2.2
1.03
1.43
0.02
0.11
2.89
-2.55
-1.33
-0.18
0.18
-0.03
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
647.486

> <PUBCHEM_SHAPE_VOLUME>
170.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$