3158
  -OEChem-04252422283D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.6616   -0.8316    1.2019 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    1.0908    0.5258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852    0.3647   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253   -1.0929   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    0.9537   -0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727   -1.8957    0.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    0.6600   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    1.1663   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1178    1.6089    0.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4059   -1.2564    1.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7055    0.3428    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324   -1.6867   -1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -3.2788    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9402    2.1402   -0.9277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9877    0.9190    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9492   -3.0648   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4087   -3.8593   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143    2.7119   -0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2394    2.1007   -0.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3549    1.9754    1.2985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9953    0.9317   -0.8355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176    0.6033   -1.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -0.3275    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6803    2.2463   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0855    2.6142    0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7436    1.6981    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233   -1.9877    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8772   -0.4341    2.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1362   -1.0961   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7729   -3.9132    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    2.6343   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030    0.4429    1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5324   -3.5196   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5753   -4.9326   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4041    3.6263   -1.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2342    2.5354   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    2.9764    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3651    1.5564    1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    2.0758    2.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    0.7008   -0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8653    1.8350   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5385    0.0794   -1.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  3  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3158

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
12
11
13
10
9
4
3
6
8
2
14
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 0.42
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 0.27
21 0.27
24 0.15
29 0.15
3 -0.06
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.03
5 0.03
6 -0.14
7 0.14
8 -0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
6 4 6 12 13 16 17 rings
6 5 11 14 15 18 19 rings
7 1 3 4 5 6 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00000C5600000001

> <PUBCHEM_MMFF94_ENERGY>
81.796

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14134921620996371901
107951 10 17895486868763746602
1100329 8 16827002058579462376
12788726 201 17979329156955611666
13004483 165 17548406463753160114
13140716 1 18264208019480067970
13540713 4 17898580770236237273
13681431 1 17553480280312933398
15042514 8 18047758379632852219
15230672 131 18335989697637786462
15664445 248 17193484741820273767
17980427 23 17603873338050841933
18915476 22 18128828451566545079
21033648 29 18272358811342618712
21524375 3 18412823611817277173
21731228 192 18410854382244455288
22182313 1 17897461510264236913
22224240 67 18341613746177960361
23402539 116 18194680591335953623
23419403 2 17980518626425248739
23559900 14 17971770877491348686
23598288 3 18044943613139160932
23728640 28 18265606766175321698
2748010 2 18117871882942253899
3298306 158 18339928117437472062
3380486 77 17117494705422218463
3729539 64 18055091878110160374
5265222 85 18264224668028627140
532947 4 18269840805244901022
6138700 20 18124036724691567134
633830 44 17560815290054616520
7364860 26 18050567348573892583
81228 2 17693074667290537818
90316 7 17832997417661858026
9862522 239 18408880771762715514
9981440 41 18409163286258928849

> <PUBCHEM_SHAPE_MULTIPOLES>
421.32
8
4.18
1.31
7.89
3.94
-0.12
-9.87
-1.47
0.14
0.64
0.2
0.35
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
906.383

> <PUBCHEM_SHAPE_VOLUME>
231.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$