14560952
  -OEChem-04202400503D

 29 29  0     1  0  0  0  0  0999 V2000
   -1.4672    1.5704   -0.8619 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073   -1.2464   -0.7900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5246    2.0719    0.8942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0185   -2.2221    0.9078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336    0.3848    0.3263 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    0.6436   -1.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -0.3264    0.4019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7402   -0.1255   -0.0923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0689    0.7778    0.8427 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5009    0.9046    0.3311 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1265   -0.4676    0.0918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0195   -1.4646   -0.3012 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5039   -0.3479   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.0778   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -0.2303    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060    0.3809   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752    0.3752    1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946    1.5174    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238   -0.9938    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5580   -2.0495   -1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9435   -1.3348   -0.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    0.1637   -1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -0.7825    1.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4386    1.9599    1.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -3.1598    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4071   -0.1153    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3433   -0.0871   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.4407    1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746   -1.2677    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14560952

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
10
6
12
13
8
5
11
3
1
7
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00DE2EB800000002

> <PUBCHEM_MMFF94_ENERGY>
25.299

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.792

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18344147003102437678
11206711 2 18340759377997481613
11401426 45 18131063835893710675
12119455 92 16515676749733647634
13024252 1 18114181942803228914
14115302 16 18261679259322733670
14614273 12 18263078821175582997
14911166 2 18271801341661023167
14943859 89 18413106169025682074
14993402 34 18412266150768756685
15775835 57 18410573976577464247
16945 1 18202004351987985163
17846911 113 18343863312144064018
18186145 218 18410851092209926828
18511873 20 18060138777624293257
187816 3 18413110563098829794
20201158 50 17989209261147200134
20279233 1 17131838681336650934
20645476 183 18042135412949455782
21501502 16 18120645830525069745
23402539 116 17988914566213569294
23402655 69 18128240205078988725
23559900 14 18343581880866060608
265663 24 16805321093569735170
2748010 2 17980469384862297507
3250762 1 17692247851800283250
53655031 270 18340767057177330707
537710 114 18410859858206477348
69090 78 17846491547897187222
81228 2 17986975002075209488

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
6.5
1.63
0.96
2.11
0.06
0.1
-0.25
0.58
-0.31
-0.27
0.28
-0.07
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.866

> <PUBCHEM_SHAPE_VOLUME>
155.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$