127041847
  -OEChem-06282408373D

 49 53  0     0  0  0  0  0  0999 V2000
   -0.8979   -2.5325   -0.2625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348    1.6647    0.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4736    0.7994   -1.1213 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    1.1994   -0.8755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4800    0.2761    0.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827    1.6353    0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4436    0.9905    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0205    0.5605    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -0.3515   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.8200   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    2.3955    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    2.6244   -1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691   -1.3348   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1414   -0.5015   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.7796    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3764    0.9452    0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.7599   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4034    0.0042   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -1.3463   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0229   -1.5986   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0647    1.0177    0.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -2.3830   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7743    0.4606   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044   -1.3755   -0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9154   -0.0860   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   -3.1363    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    0.6518    1.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8264    1.1072    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3310    0.1138    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264    3.1526    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    1.7119    2.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0173    2.9186    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    3.1534   -1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351    2.1061   -2.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378    3.3899   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321    2.6663    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6342    1.9986    0.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485   -2.8202   -0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -2.6121   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    2.0285    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.1025   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1340   -1.9755   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721   -2.2313   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622   -2.4557    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   -3.8885    0.9402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -3.6515    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4369    0.4866    2.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571    0.7819   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7579    1.3754    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 48  1  0  0  0  0
  4 28  2  0  0  0  0
  5 29  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  2  0  0  0  0
 20 39  1  0  0  0  0
 21 25  2  0  0  0  0
 21 40  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 29  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
127041847

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.57
10 0.09
13 0.57
15 -0.15
16 -0.15
17 -0.15
18 0.05
19 -0.14
2 0.03
20 -0.15
21 -0.15
22 0.14
23 -0.2
24 -0.15
25 0.07
27 -0.15
28 0.14
29 0.48
3 0.3
36 0.27
37 0.15
38 0.15
39 0.15
4 -0.71
40 0.15
43 0.15
47 0.15
48 0.27
49 0.15
5 -0.56
6 0.32
7 -0.33
8 -0.14
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 cation
1 2 donor
1 26 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
3 6 11 12 hydrophobe
5 2 7 9 14 15 rings
5 3 4 23 27 28 rings
6 14 15 20 21 24 25 rings
6 6 7 8 9 10 13 rings
6 8 10 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
998

> <PUBCHEM_CONFORMER_ID>
0792813700000001

> <PUBCHEM_MMFF94_ENERGY>
69.0758

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.163

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113619001481862481
10050765 1 18193556662845311204
10165383 225 18342736352256278560
10673678 19 17606138392244521932
10906281 52 18337409200121275194
11963148 33 18335132150554618570
12236239 1 17968093144862831280
12516196 113 18060419122893100209
12788726 201 17775010033707098488
12838862 33 18340188761675103709
13073987 5 18338517443597016089
13140716 1 17979915235054084418
13533116 47 18411415073462206834
14251764 18 18343584036733895393
14394314 77 18272378521174523425
14617045 38 18413389852032047882
14790565 3 18341335500330665488
14849402 71 18201161035640139881
15131766 46 16228318415884752284
15183329 4 18272091591509166081
15196674 1 18339360768799034414
15439362 3 17607252248615394716
15461852 350 16056873625577674693
1577012 14 18131354069042019633
15849732 13 17632578283874911389
15927050 60 17480575379981428676
16087824 20 18340207389829975073
16120349 18 18338513140483351869
17492 89 18122903132255736418
1813 80 17385727967514837004
18335252 98 18334300889846292283
18608769 82 18337393863531871011
18681886 176 18271518810517970665
20642791 178 18116441538093190277
21130935 74 18341333297730400347
21267235 1 18340492149221803567
21279426 13 18266456504190865549
21421861 104 18042110004450681074
21792934 111 18340756040464754538
22311459 1 18411136961112475328
23559900 14 18271237343614769209
24771293 8 18128241484546888464
24771750 20 17826246373286583909
255183 451 18198349447243191702
3004659 81 18335704893217428190
3178227 256 18336559282861707259
335352 9 18413106195903073629
34797466 226 16989128664557301260
34934 24 18412822517112670398
350125 39 18411699894387154877
4073 2 18113905991276313459
4325135 7 18408042918375282756
5104073 3 18340207375746763322
5486654 2 18413393154846113284
58260988 393 16081078256205622117
59755656 215 18343027684050928518

> <PUBCHEM_SHAPE_MULTIPOLES>
571.01
17.74
2.66
0.87
11.26
0.9
0.08
-0.76
0.2
-2.21
0.22
-0.79
-0.24
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
1292.614

> <PUBCHEM_SHAPE_VOLUME>
299.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
