637858
  -OEChem-04232408553D

 42 43  0     0  0  0  0  0  0999 V2000
   -2.9269   -2.6137   -0.2736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082    1.8875    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9567   -0.8255    0.3214 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277   -0.2186    1.8390 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    1.8623   -1.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7483    0.4065   -0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0637    0.7386   -0.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0478   -0.4142   -0.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218   -0.9689    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028   -0.1936    1.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331    0.9248   -0.8757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9631   -0.8334    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    0.5483   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3322    0.2839   -0.5927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    1.0379   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292    1.4581   -0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3822   -0.8124   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -1.2761   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4211    0.9946    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6938   -0.3726    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9893   -0.3557   -0.5420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292   -3.4687   -0.5868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6051    2.2110    1.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    1.6098   -0.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    1.0376   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0549   -0.0565   -0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8011   -1.2121   -1.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013   -1.4954    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691   -1.2460    2.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413   -0.7605   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    2.0929   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254    2.5253   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -1.4886   -0.7337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094   -0.0817   -1.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5046    0.4928   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7161   -1.1637   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -4.4955   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0443   -3.4170    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4474   -3.2835   -1.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    2.6787    2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    1.3155    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4337    2.9211    1.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
637858

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.62
11 0.62
12 -0.14
13 0.03
14 -0.14
15 -0.18
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.57
5 -0.57
6 -0.42
7 0.3
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
6 13 16 17 18 19 20 rings
6 6 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009BBA20000000F

> <PUBCHEM_MMFF94_ENERGY>
94.7044

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.533

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18409171034174234373
11405975 8 18342457075595961168
11524674 6 17632856421403856470
11545043 162 17846216682991111594
11796584 16 18131075914122936974
12107183 9 17611739007902032040
12236239 1 18186239545478564357
12553582 1 17313373522865515736
12616971 3 17676482835797417402
12633257 1 18409451375321796756
12916748 109 9511468852693346646
13167823 11 18187646937900546532
13914758 101 17821721703350920861
14420673 8 18338801096571116822
14840074 17 17675927586108818166
15042514 8 18195811984727832359
15238133 3 18130514045900127824
15250474 111 18335694005517777782
15348495 7 17846208995316052698
15537594 2 17749107773345326674
17349148 13 18342733044292483069
17857418 61 18260543446309553654
1813 80 17240770540953326966
19438510 23 16198482923147067801
19489759 90 17918274242774744105
20554085 129 17844518921516969921
21033648 29 16773788178317213392
21267235 1 18259991486971779303
212916 134 18130223762071586849
22950370 63 18113899347530968684
23402539 116 18272647983342880445
23522609 53 17898037709955007452
23557571 272 17846226552530675620
23559900 14 18270396238414729821
3004659 81 18261114076123455796
314194 84 17313103017208918768
351380 3 17822006493757267818
5104073 3 18410299146042203384
5385378 56 18055364535439526833
559249 180 18260543394696041039
573450 72 18410855481613645365
5924683 9 17916292999867601255
602551 16 18343015623355551482
7064713 232 18341043052002715914
7226269 152 17846221012065302649

> <PUBCHEM_SHAPE_MULTIPOLES>
439
14.88
2.37
1.33
8.4
1.59
-0.44
0.33
-2.78
-3.22
0.13
1.07
-0.41
-2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
924.514

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$