71587038
 OpenBabel05082101323D

 40 41  0  0  1  0  0  0  0  0999 V2000
    4.1809   -0.9054    0.8540 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4085    0.4243   -0.3357 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7210   -1.0351    0.1262 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4500    1.3653    0.3726 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0365    0.7749    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191   -2.0531   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0999   -0.2418   -0.3304 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1359   -1.4781   -0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249   -1.6660    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    0.9630    0.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4883    0.5792   -1.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1478   -0.5091    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2739    2.8578    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4507    0.1286    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859    1.5890    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -0.7934    0.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710   -1.0426    1.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056    1.2500    1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    1.7702   -0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0436    0.8435    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -3.0455    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2900   -2.1502   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -0.2024   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -1.5438   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -2.4691    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2833   -1.8537    0.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  6  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  1  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  1  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  6  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
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 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587038

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.06
12 0.45
14 -0.28
15 0.14
16 -0.3
39 0.15
40 0.15
7 0.14
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 3 4 8 10 12 rings
6 2 3 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
044454DE00000002

>  <PUBCHEM_MMFF94_ENERGY>
45.8117

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.238

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334290959686276746
10608611 8 18410574011380424745
10967382 1 18411982468136566794
10980938 120 18411139138602501914
11086676 242 18113890533973169368
11132069 177 18342451509033326866
11471102 20 18410851079419808031
12011746 2 18412263900395758870
12119455 92 16415189045129276646
12138202 97 12535049979923523828
12251169 10 18411416245434000699
12403259 226 18408598189096236973
12403260 363 18341325669741245065
12491281 212 18338240482419729059
12507560 14 18343018891261070344
13132413 78 18342456993617087909
13140716 1 18267019633963428363
13380535 76 18413108372644825559
13581323 91 18335985350070157119
13675066 3 18060415802730159194
13922767 16 18411698764388412089
14144814 61 18411983563622356713
14178342 30 18052798532729303658
14344429 50 18411428335851296180
15196674 1 18411419501008577177
15375462 189 18041268886238847170
15375462 478 17917707976684687640
15442244 35 18411417336376688968
15501101 241 18187081754300491308
15536298 74 18343302595462905746
15775835 57 18337961206519073373
15852999 172 16056605369175328335
16945 1 18411412934156672854
17802600 8 18409726266598620597
17804303 29 18335424560137217071
17862501 102 18412820309399104083
1813 80 17531251600322308518
18186145 218 18059590061345452129
18511873 20 18342173384046548762
200 152 18201144525959153935
20511035 2 18118133690709808742
20559304 39 18411144661798777085
20671657 1 18264777734065483364
21267235 1 18411427210485858178
21501502 16 18196368341040751830
21637258 2 15791719794351481890
22094290 62 18340205292555800649
22854114 111 18410859901514775025
23184049 59 18408601465586214294
2334 1 17979633764303749599
23402539 116 18129932399626363095
23463225 33 18408885148186645096
23557571 272 16702300144651520579
2748010 2 18052252891066771654
3286 77 18334294301239359221
42 15 18334298669326607371
5104073 3 18410576197376244129
53812653 166 18340765948986006563
69090 78 18343298202070389431
7364860 26 18340490092021977068
74978 22 18339644567374138231
7832392 63 18341610438404113758
9709674 26 18340774822768813327

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.55
2.29
0.94
3.15
0.72
0.38
-0.33
-1.95
-0.48
-0.09
-0.21
0.08
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
661.458

>  <PUBCHEM_SHAPE_VOLUME>
186.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
