130500176
  -OEChem-06192423273D

 25 26  0     0  0  0  0  0  0999 V2000
    3.8352    1.2300    0.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728    1.4277   -0.0130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -0.8185    0.0094 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6139    0.5871   -0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.5687   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5062    1.7692   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8170   -0.2064   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2316    0.5321   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -1.8208   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3781   -0.7241    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980   -1.8939    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7061    0.2248    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057   -0.2914    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1420    0.5528    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744    2.2694   -1.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2972    2.4786    0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -0.6655    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2729   -0.4410   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2942    1.4748   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -2.7240    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0784   -2.8715    0.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -1.7695    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2751   -1.3625    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1558    0.1664    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0190    1.6300   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
130500176

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.12
11 -0.15
12 0.62
13 -0.14
14 -0.3
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.37
23 0.15
24 0.15
25 0.15
3 -0.55
4 -0.14
5 -0.14
6 0.42
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 donor
5 1 4 5 6 7 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5

> <PUBCHEM_CONFORMER_ID>
07C7465000000001

> <PUBCHEM_MMFF94_ENERGY>
43.0597

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18335417920513539813
10967382 1 18410575084900468750
10980938 120 18411418384428018770
11471102 20 18411135822724206118
12346645 6 18413108342474312766
13380535 76 18409449206289549882
14251717 144 18411699863646955751
14325111 11 18410855473018344933
14415576 193 18409732854508831613
14897335 6 18412261761475898775
14911166 2 18340497711763270558
15196674 1 18410856594252923911
15442244 35 18051976922111488322
15536298 74 18343022159725914446
15775835 57 18272652376377011999
16945 1 18410292510665571766
17802600 8 18410006620124968141
17834072 33 18272645771355672879
18186145 218 18413673495566381460
18522853 276 18342455928602225345
200 152 18202278105061702167
20279233 1 17894639140934886739
20606313 2 18411418405950230596
20645477 70 18341048506753873103
21267235 1 18340215102240142079
21524375 3 18411418440299588354
22854114 111 18409448085381765079
22854114 59 18407760339565564017
231179 274 17967806137366791885
23402539 116 18201148931846591253
23402655 69 18343015563220559413
25 1 18410572903109959886
2748010 2 18194974160824304430
3060560 45 18201442445833287558
3071541 37 18334863796797124038
4047638 21 18409451388180051714
449060 62 18413109454991908217
474 4 18334016133124014613
4990 188 17918002675897176134
5104073 3 18409450280553425787
53812653 166 18341609352062029824
6333272 397 18408323314956388891
69090 78 18343298193169088655
7364860 26 18342177705000394070
81539 233 18260546718784807598
8272917 22 18271813354732386655

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
8.22
1.74
0.6
8.07
0.2
0
-2.41
0.07
-1.11
0
-0.01
0.01
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
579.196

> <PUBCHEM_SHAPE_VOLUME>
152.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
