4134169
  -OEChem-04192401053D

 43 46  0     0  0  0  0  0  0999 V2000
   -2.4028   -1.4788    0.4537 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7322    1.2348    2.4413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5417   -0.5996    0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2394    0.9087    0.0144 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343   -0.7485    1.6965 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    0.0802   -0.9046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -1.8252    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6528   -1.9836   -0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5117   -2.7668   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -0.5299    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6677    0.8775   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    2.0885   -0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8985    2.0745   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    0.8270    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728    3.2800   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158    3.2490   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9911   -1.5553    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6788   -1.1226   -0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9973    0.4611    1.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564    4.4556   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9378    4.4402   -0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587   -2.7627    0.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0474   -1.9223   -1.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206   -3.5508   -0.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7160   -3.1311   -1.5565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0941   -2.2560    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0692   -1.1838   -0.7186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3797   -2.5195    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4703   -3.8286   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1631   -2.4908   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0823    0.2447    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0900    1.5276    0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    1.1829   -0.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7269    0.0534    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2562    3.3408   -0.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    3.2492   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.0547    2.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9836    5.3836   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4955    5.3557   -0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018   -3.0948    1.8341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141   -1.6094   -2.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5406   -4.4911   -0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9979   -3.7455   -2.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  5 37  1  0  0  0  0
  6 14  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4134169

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.57
11 0.43
12 0.1
13 0.09
14 0.36
15 -0.15
16 -0.15
17 0.12
18 0.18
19 0.63
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.1
27 0.1
28 0.1
29 0.1
3 -0.58
30 0.1
31 0.37
34 0.4
35 0.15
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.87
40 0.15
41 0.15
42 0.15
43 0.15
5 -0.55
6 -0.63
7 0.05
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
1 5 donor
1 6 acceptor
6 12 13 15 16 20 21 rings
6 17 18 22 23 24 25 rings
6 5 6 14 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
12

> <PUBCHEM_CONFORMER_ID>
003F151900000001

> <PUBCHEM_MMFF94_ENERGY>
81.3145

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.777

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18266730455118285471
11578080 2 16951670421097867436
11796584 16 17402331474143876734
12107183 9 18269854051461910969
12293681 25 18193527057277219853
12553582 1 18190188901177810249
12788726 201 17900560985559526688
12990986 174 18193838141663451502
13533116 47 18198347450104068995
13631057 29 18268158565597924454
13785724 45 18340216215364626663
138480 1 18409171047169568303
13955234 65 18124885809291664305
14114206 34 17313676923386690969
14251740 57 18201721794943870807
14400156 350 17973708470837131053
14863182 85 18193274328516776676
14866123 147 18051416159140601929
15250474 111 17768240573060606367
15420108 30 17474090481195147665
15664445 248 18264496246341020780
17492 89 18339365275153618871
17859628 70 18266463294370577911
1813 80 18411422804197182419
1979834 28 18198050581141487609
20028762 73 18125443270219073284
20645477 70 18118682364830092077
20775438 99 18047744090678176219
20775530 9 18272367547010211935
21133410 58 18337657716532943647
21452121 199 18335986389547389772
22849339 104 17619360809514969246
23559900 14 18338520862823890007
3380486 145 17343184529905247396
3421961 26 18411419557201951949
38695281 34 17689157133131283813
5309563 4 18410855421959552087
58260988 521 18200010942456072234
613672 6 18266154202654382167
7970288 3 18337674114016251311

> <PUBCHEM_SHAPE_MULTIPOLES>
482.83
10.51
6.04
1.4
19.5
5.13
-0.41
-17.08
0.7
-1.98
2.07
-1.62
-0.35
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1049.243

> <PUBCHEM_SHAPE_VOLUME>
261

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$