69605132
  -OEChem-05082409313D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.1259   -2.0927    0.2836 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757    1.1302    0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008    1.7845   -0.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6523    0.9651    0.0656 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3901   -0.2824   -0.0663 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4727    0.1391    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595   -1.2624    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721   -0.9234   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.4668   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8104    0.7144   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.0757   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -2.0496    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4933    2.3940    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8594   -1.4572    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    0.5493   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238   -1.2259   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7376   -0.9184   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    1.7927   -0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -3.1329    0.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125    2.8726   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    2.5362    1.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    2.8830    0.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061   -2.1322    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3790   -1.2925   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3168    0.1299   -0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69605132

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 -0.15
11 0.09
12 -0.15
13 0.3
14 -0.15
15 0.54
18 0.15
19 0.15
2 -0.57
23 0.15
24 0.37
25 0.37
3 -0.57
4 -0.48
5 -0.8
6 0.12
7 0.1
8 0.29
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 5 donor
6 1 4 6 7 8 9 rings
6 6 7 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0426170C00000001

> <PUBCHEM_MMFF94_ENERGY>
50.4183

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.39

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411698820207240648
108231 29 18124880307079550107
10967382 1 18410292467251473793
11132069 177 18411694404870097200
12491281 212 18409174281090109770
13140716 1 18338521970466283001
13380535 21 18411427189095333227
13380535 76 18410292488832214570
13897977 150 18410290328473843893
14325111 11 18410011065510733764
14614273 12 18260541187130473365
14897335 6 18410008814731833167
15196674 1 18410574023832543598
15442244 35 18193835934219040498
15536298 74 18270961233247272798
15775835 57 18341334409619780377
16945 1 18338517434891069315
18186145 218 18408318887130001956
200 152 17775563152052922319
20510252 161 18268434709870828658
21267235 1 18410300228352803911
21501502 16 18411412878227425203
21524375 3 18409449155055598554
2334 1 18050287269208546841
23402539 116 18342448253643178676
23402655 69 18341600474834121165
23463225 33 18334289847427026906
23557571 272 18200045056410976582
23559900 14 18343300384303854104
2748010 2 18051685843804201041
3312278 4 18410575106465138507
335352 9 18338234856302780374
353137 74 18336541621359937209
5104073 3 18410009970404844010
528886 8 18410568491962327643
53812653 166 18342172280319088120
54173680 148 18192151722623055210
58051976 378 18341609270151741612
6333449 129 18411418440357578115
7364860 26 18196935474635633014
8809292 202 18334860553606198723
9709674 26 18341618109384841070

> <PUBCHEM_SHAPE_MULTIPOLES>
290.84
6.37
2.34
0.65
2.8
0.07
-0.01
1.51
-0.56
-0.85
0.25
-0.15
-0.05
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.971

> <PUBCHEM_SHAPE_VOLUME>
165.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$