169017
  -OEChem-03252304183D

 43 46  0     1  0  0  0  0  0999 V2000
    3.1367    2.0457    1.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    2.2259   -0.9577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5954    0.4055    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -2.2453    0.3564 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.0157   -0.8029    0.0880 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7965    0.0579    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -0.6621   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4941   -0.4770    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4611   -2.8551    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3131   -2.9242   -0.9528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750    1.4980    0.6278 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0282   -2.7523    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -1.3921    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806   -1.8491   -1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2483    0.5837   -1.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    1.5904   -0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9862    0.7352   -0.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8085   -1.0827    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3508    1.0364   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    0.1288    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    3.4077    1.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8561    3.3275   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679   -0.4129    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0942    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -2.3648    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -3.9059    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3358   -3.2925   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0236   -3.7558   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1782    2.1022    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -2.9894    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -3.4957    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2386   -2.0319   -2.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5478    0.6916   -2.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196    2.5187   -1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3156    1.4714   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208   -1.8064    0.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    3.9652    0.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    3.5000    0.2254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    3.8648    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -0.3421    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    3.1137    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2119    4.1994   -0.6116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    3.5563    0.3602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169017

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.41
11 0.42
12 0.14
13 -0.14
14 -0.29
15 -0.15
16 -0.29
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
3 -0.53
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.81
40 0.45
5 0.55
7 -0.14
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 cation
5 4 5 7 10 14 rings
6 4 5 8 9 12 13 rings
6 5 6 7 11 15 16 rings
6 8 13 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0002943900000001

> <PUBCHEM_MMFF94_ENERGY>
79.1149

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.924

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17976865035106315257
10498660 4 18187376453961469791
10871710 139 16177914830935009812
10948715 1 18199183073860091282
11640471 11 16083074037340068734
11725454 13 17630306761566030808
12035759 4 16530629811629941294
12293681 160 17833572101977706478
12716301 132 17972052584739327234
128993 33 18191603968564152725
13132413 78 17972593291125966930
13134695 92 17910662173235589598
13140716 1 18334014999643279563
13294875 104 18044935671269831126
13464514 151 18269278954676259868
13911987 19 17413073964712744214
13965767 371 17606102997081801461
14178342 30 18259983747752344565
14223421 5 18410295792025639833
14713325 29 17321317601702894566
14817 1 10844402139165223326
16945 1 17756432921298597210
17138139 8 14875477702335434420
17980427 23 17837449065253877563
18981168 100 17750510681293918581
21524375 3 18199174273508934272
21731228 192 18266164201295685504
22149856 69 18187661176751225017
2334 1 18261398797789551885
23419403 2 17266990749169929862
23526113 38 17986139399118238142
23557571 272 18117857704880643799
23559900 14 18334869319729194327
238 59 18343011182100612735
2748010 2 18050031048529150182
2803657 2 17406282031520706008
350125 39 18189063001524025563
5262128 65 17700985344420495495
5939293 188 17907847418978226089
7364860 26 18340769230462612782
81228 2 17830759881577267275
84936 182 18266180534745367849
90316 7 17544753890557416080

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
5.59
4.04
1.5
3.29
0.75
0.21
4.79
-0.29
-0.89
-0.81
-1.21
-0.31
1.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
943.88

> <PUBCHEM_SHAPE_VOLUME>
233.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$