131752232
  -OEChem-03252303043D

 41 43  0     1  0  0  0  0  0999 V2000
   -1.0350   -1.4933    0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2938   -0.6218   -1.6517 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1137   -1.5040    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    3.3323   -0.2604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -2.6571   -0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4132   -1.4876    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -0.3758   -0.2446 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5827    0.9949   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    0.9311   -0.1196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916   -0.2894   -0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131   -0.3052   -0.1769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    0.9023   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -2.8699    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -1.3610    1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.8797   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3624    2.1278   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -0.2737    0.4819 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0273    2.1142   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7756   -1.5877   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205   -0.4295    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    3.9737    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2449   -0.3652    0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510    1.3596    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    1.7029   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4125   -3.6668    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -3.0623   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0251   -2.9661    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9042   -2.1709    2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -1.3989    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0146   -0.4307    2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926    0.7403   -1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    1.8230   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287   -0.1420    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5720    3.0511   -0.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8589    0.0684   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5331   -0.6327   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7351    0.4691    0.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528   -1.2822    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    4.8474    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2757    4.3115    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    3.3083    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 35  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  1  0  0  0  0
  4 21  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  2  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752232

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
4
8
5
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 0.09
12 -0.14
15 0.14
16 0.08
17 0.28
18 -0.15
19 0.63
2 -0.68
21 0.28
3 -0.43
34 0.15
35 0.4
4 -0.36
5 -0.57
6 0.28
7 0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07DA612800000001

> <PUBCHEM_MMFF94_ENERGY>
79.2896

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.737

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18196629841343225810
10366900 7 18201141175330891896
10411042 1 18266459991219642934
104564 63 18340213998718305724
10616163 171 18410294675281525310
10906281 52 18338808822805338637
10967382 1 17905892830980571284
11578080 2 17202173318936561233
11582403 64 15883984471046439245
12403259 226 18046341113624089455
12553582 1 18338813289317800356
12730499 353 16746491432159260861
12788726 201 18266726996641177929
13027679 85 18409731798369116653
13140716 1 18338803415256922648
13583140 156 14117520909068255534
138480 1 15528269828592768705
14081887 123 18341035333972709728
14178342 30 18265329496240625576
14223421 5 18340771442681662176
14790565 3 17543651067474042301
15196674 1 18336546126807062934
15475509 84 17978262601249643881
16945 1 18338245872667080012
18927931 339 18409735028390420590
19433438 48 18129108972981804027
19591789 44 16894845825758838532
200 152 18201992261665759143
20510252 161 18198058067148489721
21029758 11 18411971473574404525
21041028 32 18336845176863997121
21197605 99 17836385761282654073
21267235 1 18408612473767170734
21501502 16 18122059806678281502
21731228 192 17763194544026218769
221490 88 17973728270182132251
2334 1 18193843875275843708
23402539 116 18339348695667071188
23463225 33 18335422413006847564
23557571 272 18201160932423247988
23558518 356 18119254956299102328
23559900 14 18409719686788416096
238 59 17761746844031989599
2748010 2 18265612276265083828
3091708 16 8989727465288948088
335352 9 18408884001430423053
34934 24 18336820910008688879
350125 39 16680918272079577768
5104073 3 18336827584588093984
58807428 26 17544193779350901144
6438718 38 17917153780296868565
7364860 26 17907016536201570481
81228 2 18262807237424353633
8809292 202 18186522124198631563
9709674 26 18340206263656350590

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
6.6
3.66
1.01
5.83
2.92
0.25
-3.5
0.51
-1.96
0.54
-0.79
-0.12
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.006

> <PUBCHEM_SHAPE_VOLUME>
220.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$