71587032
 OpenBabel05082101323D

 35 36  0  0  1  0  0  0  0  0999 V2000
    0.5186   -0.2701   -1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    0.0427   -0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5220   -1.0793    1.6298 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7442   -0.7723    0.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0762    0.5066   -0.1570 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0539   -2.0821    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5564    0.4712   -0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    1.8613   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417   -0.6288    0.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -3.0086   -0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1662    0.7556    1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3367    0.1534   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5564    0.7223    1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7268    0.1203   -1.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    0.8042    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3366    0.4047    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2299    1.9988   -0.7200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -2.5801    1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9938   -1.9479    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    2.0809   -0.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    1.9357    0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1973    2.6604    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590   -3.1734   -1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -3.9818   -0.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4316   -2.6153   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    1.0015    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8832   -0.0659   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.9431    2.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -0.1259   -1.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7609    1.1460    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    0.1618    0.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4190    0.3789    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714    1.6830   -1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3818    2.6882   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1191    2.5456   -0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  1  0  0  0
  5  7  1  0  0  0  0
  5  8  1  1  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587032

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
9
4
10
3
8
7
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.28
16 -0.15
2 -0.43
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
32 0.15
4 0.05
5 0.09
6 0.09
7 -0.03
8 0.09
9 0.72

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 3 acceptor
6 7 11 12 13 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
044454D800000006

>  <PUBCHEM_MMFF94_ENERGY>
38.5509

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335419032630228147
10980938 120 18334288777937933192
11132069 177 18410565189237881034
12119455 92 18186796989420990636
12236239 1 18059858363757972133
12491281 212 16630257925953012267
12788726 201 17910378817085107726
13583140 156 16805873074340440024
14289901 80 16153433834932023424
14993402 34 18342454863397536380
15219456 202 17240480286704753365
15309172 13 18409449189061779091
15375358 24 17676765375725622413
15775835 57 18333729143303521623
16945 1 18129929105650139017
1813 80 17696480585516770582
18186145 218 18413111641156746396
19026448 4 16588300553641824973
19422 9 17703228412433896447
201361 129 17986963946517828179
20279233 1 16732987509492233641
204376 136 18335424598913151022
20645477 70 18188759540530904359
21499 59 18411419518246540111
21524375 3 18411697690815497170
22094290 60 15913330191040704201
22620623 9 17628649836261124638
23236772 104 17917710180482672571
23402539 116 18059853952847547828
23419403 2 12902668471387338294
23493267 7 15554170268610684011
23559900 14 15719950216488526266
23566358 27 18057617464239228495
296302 2 18260266322372213969
3286 77 17059761227153837234
458136 41 18342467997307566962
474 4 18342182175834424417
4990 188 15339122338157552228
633830 44 18200884984467885285
77492 1 18060413586917300989
8272917 22 18267870493276607605

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.27
2.16
1.23
0.43
1.5
-0.14
-3.92
0
1.34
0.29
-0.39
0.06
-0.88

>  <PUBCHEM_SHAPE_SELFOVERLAP>
690.555

>  <PUBCHEM_SHAPE_VOLUME>
190.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
