105549716
  -OEChem-06192423243D

 27 27  0     1  0  0  0  0  0999 V2000
    1.5998   -1.5191   -1.2448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    1.1200   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7589    0.4262    0.0822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.0945   -0.9520 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5300    0.0189    0.5936 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3118    1.5192    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1064   -0.5095    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    1.5716   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434   -0.2625    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.6131   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1133    0.3031   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -0.8984    0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0858   -1.0617    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068    2.0366   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    2.0310    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0596   -1.5327    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1908   -0.4600    1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    2.5015   -0.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499    1.4405   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.0853    2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128    0.2395    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -1.3367    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    0.6514   -0.4301 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8959   -0.4497   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -1.6348    0.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5890   -1.9365    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6946   -0.3602   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105549716

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
13
15
39
25
41
10
6
33
34
40
35
27
21
30
42
26
16
31
37
17
14
19
20
18
29
2
32
38
4
36
9
23
28
7
8
11
22
12
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.57
11 0.62
12 -0.14
13 -0.3
2 -0.57
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.66
4 -0.8
5 0.06
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 4 donor
5 3 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
064A8F9400000001

> <PUBCHEM_MMFF94_ENERGY>
36.2766

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 18057300951045469152
12932764 1 17967249789184494241
13296908 3 18272647935423077805
14252887 29 18340493360560466651
15775835 57 17385443189623872597
16945 1 17917983984231184504
17990270 104 18411420635027701229
20201158 50 18413113870134314711
20279233 1 18201707440967326015
20539784 86 16630520773603890818
20645476 183 16515689995787562731
20645477 70 18266171928422041719
20708731 107 18058740220219077252
20715346 28 18059564785278415833
20871998 22 18341614793421583809
21524375 3 17687745360364905648
21730867 7 17489584601484745170
22096605 113 12901837172087856087
232386 152 17968361386422967146
23402539 116 18114463379684241062
23552423 10 16951396625078881339
23559900 14 18191577546442617954
2748010 2 18263069041762143485
305870 269 9511467688478095805
3248919 1 18272925016775020761
4047638 21 11963381943308402943
449060 23 18410296925876017391
581208 293 17988636454159548831
7364860 26 18196940091567233565
8030462 33 17240481416391753289
81228 2 18054782888829496929

> <PUBCHEM_SHAPE_MULTIPOLES>
245.83
5.62
1.44
1.19
4.22
0.39
-0.13
-1.69
0.39
0.21
0.16
-1.09
-0.31
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.846

> <PUBCHEM_SHAPE_VOLUME>
144.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
