4789473
  -OEChem-06192423183D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.7154    1.2056   -0.0145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.4290   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8203   -0.0379    0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8333   -0.3284    0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4228   -0.2808   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    0.3253   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    0.5105    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.7123   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -1.6743   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.8949    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    2.4977    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8358   -2.2423    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    0.0350   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9190   -1.3870    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299   -1.1242   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7269   -0.6775    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8890    2.2650   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -2.3621   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    2.5325    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -1.4379   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1029    3.5810    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688   -3.3178   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -1.7738    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -1.7222   -0.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -1.7580    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4789473

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
3
10
8
4
5
2
9
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 0.57
14 0.16
15 0.26
16 0.36
17 0.15
18 0.15
19 0.15
2 -0.55
20 0.37
21 0.15
22 0.15
23 0.15
3 -0.62
4 -0.56
6 0.12
7 0.31
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
004914E100000001

> <PUBCHEM_MMFF94_ENERGY>
49.1566

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338797918046592300
11471102 20 18410011078253327789
11806522 49 18409449184766798786
12032990 46 18339362963880874046
13140716 1 18122896792751385440
13167823 11 18271804687847261407
13862211 1 18409729526674490322
14251717 144 18410292531734232834
14252887 29 18060425681561303806
15196674 1 18410573942302193348
15442244 35 18340491054168446105
15477762 27 18410856555613938582
15536298 74 18342457066567949185
16945 1 18410855456476902636
18186145 218 17677040335337243163
200 152 18201717366990090531
20559304 39 18413671331029731032
20645477 70 18409164441731711951
20871998 22 18199473173252542694
21267235 1 18411990130617108014
21501925 9 18412258432807393370
221490 88 18263370342096870027
22289505 5 18335130973701041085
2255824 54 18338520871044299780
23559900 14 18337669823094989545
2748010 2 18195797471858609796
2871803 45 18260264127316962483
3071541 37 18262806297201023428
33824 294 18337389439124400506
4214541 1 18410856526060954849
42630746 31 18342174522672012864
5104073 3 18340204098560116041
54173680 148 17690279314170843846
602551 16 15051159225051625743
7364860 26 18341048618169522648
8272917 22 18339084885991153621
9709674 26 18262521528100629659

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
8.85
2.33
0.59
12.81
0.57
0
-3.59
-0.08
-2.13
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.385

> <PUBCHEM_SHAPE_VOLUME>
165.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
