65395626
  -OEChem-04262401033D

 30 31  0     0  0  0  0  0  0999 V2000
    5.0793   -0.5813   -0.6213 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   -1.3858   -0.3434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5544    2.8025   -0.9853 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163    0.5500    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -0.5255   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9621    0.7862    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6136    0.1199    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3401   -1.7544   -0.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.5185    0.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.0548    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    1.8130   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.2958    0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    1.0233    0.7731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -1.4587   -0.1521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0122    0.8605    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4500   -0.3805   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357   -0.8053   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0251   -0.0883   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5205    1.3107   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9816    1.4380    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -0.8094    1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452    0.8692    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143   -2.4322   -1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -2.3166    0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2712   -1.0350    1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -0.3062    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774   -2.1524    0.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740    1.9924    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8942   -2.4324   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    1.7084    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65395626

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.14
11 0.36
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.18
2 -0.56
27 0.15
28 0.15
29 0.15
3 -0.56
30 0.15
4 0.2
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 10 12 13 14 15 16 rings
6 2 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03E5DBAA00000001

> <PUBCHEM_MMFF94_ENERGY>
43.2792

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17899403204617173282
11132069 177 18343291591730254922
12119455 92 12823302256213405691
12403814 3 18410293571211049673
12553582 1 18336537283137351019
12670546 177 18271260382462403756
12932764 1 18339353076897683970
13214271 11 18187369813667762401
13288520 33 18060425698878160566
15775835 57 18341054025607077886
16945 1 18267569252311735592
17804303 29 17988928894203434475
17844478 74 18408606933148257977
18186145 218 18343577443653192954
19422 9 17988645250036208731
19868273 325 18261106374698681973
200 152 17989769999118734474
20871999 31 18187635900040395847
21267235 1 18271535272510911663
21501502 16 17897722064048748810
21524375 3 17032176494557751829
22094290 60 18334579010294775748
221490 88 18199472241355552122
22802520 49 18265605486069423272
23402539 116 17894630331872364908
23402655 69 18336547110222808784
23557571 272 18409736118742076892
2748010 2 18337933671631633125
2871803 45 18410282627518659870
3286 77 17917990624472293872
46194498 28 17469000773952368247
7364860 26 18052254291516617561
74978 22 10951753214445835962
81228 2 18042393660780264401
83771 10 18412826910468198595

> <PUBCHEM_SHAPE_MULTIPOLES>
320.29
7.31
1.98
1.05
4.73
0.72
-0.01
-2.5
-0.51
-0.74
-0.63
-0.27
0.13
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.342

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$