62101305
  -OEChem-05072406473D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.8372   -1.0856    1.4899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6906   -2.5121   -1.3256 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0814   -1.2375   -0.4228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    0.8852   -2.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    0.0510    0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874   -2.3053   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2568   -1.4567   -0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.3718   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    1.0736   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    0.2587    1.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -3.1608    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9776   -0.2210    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.3040   -0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3801    0.5223   -1.7740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    1.4892    2.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1769    2.5118    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.8239    0.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2985    1.5672   -1.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0563    1.7181   -0.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6533   -0.8540    2.6361 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310   -2.9322   -1.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -1.8537   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.5288    2.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8509   -3.9778    0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533   -3.5969    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403   -2.5760    1.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    3.1096   -0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041    0.4107   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    1.6510    3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556    3.4699    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    1.0046    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4248    2.2622   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    2.5320   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3908    1.6362   -2.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -0.0041   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4102   -1.6331    3.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182   -0.9599    2.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4217    0.1063    3.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62101305

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 -0.15
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.48
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.9
5 0.12
6 0.3
7 0.54
8 0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
6 5 9 10 13 15 16 rings
6 8 12 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
03B3973900000001

> <PUBCHEM_MMFF94_ENERGY>
98.9104

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17981077350072808952
11244481 83 17968383342417090410
11578080 2 14427503963434844702
11640471 11 17274524486599674665
12507560 18 17394173127344019795
12808571 1 16270833128478822563
128993 33 18128268963114431089
13132413 78 17915733176992924528
13134695 92 17981026536393507116
13299463 15 13038053536974712564
14181834 199 17914871202562540558
14386348 128 18127428931914665841
14614273 12 17982998239888700895
14713325 29 17824291283125362644
15490181 7 18270123542466983142
16945 1 17558863717033943076
17357990 137 16773528659155193217
17876694 64 16699750260805951259
17980427 23 15408321141532780811
18219364 16 18272376424586183113
18981168 100 18271525406817883053
19765921 60 17130116905945904897
20510252 161 17478021209736735708
20511035 2 18334572395702365847
20600515 1 17467649099887681302
21524375 3 18057042621589481350
23175994 123 17906455428683617782
23419403 2 18191042135180779562
23559900 14 17894639119407322079
238 59 18271798000203035805
350125 39 18270109235941677550
3797600 57 16374398477835606484
430814 3 17344656908812695547
568465 68 18122634850853965639
5845 1 13480504592609191740
81228 2 17260188216741949694
9981440 41 18051658278572779241
9999458 23 17696795324771660345

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
4.5
3.07
2.2
1.88
1.05
0.74
-1.24
0.63
-2.41
0.08
0.69
-0.14
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
828.441

> <PUBCHEM_SHAPE_VOLUME>
216.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$