62518
  -OEChem-05042401173D

 38 40  0     1  0  0  0  0  0999 V2000
   -4.3657    0.5359   -0.6216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4855   -0.8018   -0.6083 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5065    1.2734   -0.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5581    0.7936    1.0463 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8981   -0.6835    0.7417 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0862    1.0819   -1.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7593    0.3964    0.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461   -1.5394    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6105   -0.3384   -1.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641   -0.9337    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    2.7705    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409    1.6380    1.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -2.1303   -0.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0218    0.8614   -0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8168   -1.7343    0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1579    0.0531   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569   -1.2428    0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008    0.8422    2.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   -1.0052    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    1.7916   -1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    1.3182   -2.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5760   -1.6784    2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537   -2.5419    0.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7720   -1.0286   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1694   -0.3230   -2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4889    3.1669   -0.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2640    2.9399    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0910    3.3909    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    1.7479    0.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    2.6380    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    1.1769    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106   -2.1106   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354   -2.8851   -1.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6968   -2.4581   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.8609   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7472   -2.7530    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322   -1.8822    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0393   -0.1545   -0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 38  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62518

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.14
13 0.27
14 -0.15
15 -0.15
16 0.08
17 -0.15
2 -0.81
3 0.14
35 0.15
36 0.15
37 0.15
38 0.45
5 0.27
7 -0.14
8 0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 cation
6 2 3 4 5 6 9 rings
6 3 4 5 7 8 10 rings
6 7 10 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0000F43600000002

> <PUBCHEM_MMFF94_ENERGY>
53.8418

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.876

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17976263434989896177
10863032 1 18131067177288674154
10948715 1 18055062418370099424
11578080 2 17242707846145267100
12119455 92 17631159969852112384
12138202 78 18272932713366847744
12326174 3 17416984970058321156
12382932 28 18336536230938857633
12423570 1 14519511594547372864
12654215 9 18334569144501780097
12725867 57 18413390934237413780
13134695 92 18202280277782651036
13464514 151 18263375843918483636
13571099 22 18413670205943185959
14115302 16 18114473266155832295
144361 1 17749684999242369606
14817 1 14687749857262079340
15219456 202 18342737467987348346
16945 1 18115304466849822849
17990270 104 18339361992986098099
1813 80 15409795596049370148
18186145 218 18336540535086749661
19591789 44 16901035487944423889
20233049 118 18114174190555986789
20511035 2 17395852528334449696
20645476 183 17095531694669548715
20645477 70 18202557372145869119
21069387 34 17774997977818255439
21524375 3 17330838435516795753
22802520 49 18341341006468241515
2334 1 18335422421370130371
23419403 2 16985438570416522514
23493267 7 16516544200262736321
23557571 272 18267865167317006035
23559900 14 18408609154506089190
2748010 2 18335984250331838595
296302 2 18337383954277246072
528886 8 17022913332252280878
7364860 26 18267870664511056752
74978 22 18410581716662257249
81228 2 18195819457284722632
9709674 26 18265611164359281411

> <PUBCHEM_SHAPE_MULTIPOLES>
339
5.08
2.32
1.29
3.94
0.42
0.26
-0.88
0.63
-1
-0.2
-0.84
-0.04
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
728.647

> <PUBCHEM_SHAPE_VOLUME>
186.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$