21125296
 OpenBabel05082101323D

 46 48  0  0  1  0  0  0  0  0999 V2000
    2.4428    1.0320   -1.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0185    0.6647    0.0023 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4357   -0.7579    0.4849 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4036   -1.7525   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206   -0.7987   -0.6951 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1463    0.3688   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    1.3905   -0.3605 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7699   -0.2026    0.3017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1338    1.3651    1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9144   -0.8811    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0974    0.5406    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266    0.5407    0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0378   -2.7778    0.9194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9732   -2.5932   -1.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464    2.8601    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7890   -1.2313    0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6366    0.7845   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.4478    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -0.7919    1.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -1.2800   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3383    1.2834   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    0.0400   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4950    1.3297   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    1.5872    1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2156    2.3275    0.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4386   -1.5988    0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0714   -1.1731   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691    1.2008    2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7709   -0.1926    2.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068    0.6877   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    0.7746    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -2.3175    1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652   -3.3940    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -3.4581    1.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978   -3.2493   -1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -1.9849   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -3.2356   -0.9707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3888    3.0099    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6518    3.4442   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4055    3.2701   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506   -1.9663    1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2467   -1.7780   -0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6060   -0.7899    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937    0.9842    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7708    2.5063    0.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    1.4013    1.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  1  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  6  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  6  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21125296

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
17 0.45
18 0.06
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 13 14 hydrophobe
5 2 3 7 10 12 rings
8 2 3 4 5 6 8 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
014258B000000002

>  <PUBCHEM_MMFF94_ENERGY>
93.5938

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.348

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18335138665670664434
10948715 1 18409728430755852672
11578080 2 16885783535090441853
11680986 33 17835802989316091499
12138202 97 18131351955079483022
12173636 292 18410289215951090764
12423570 1 14831654647458566175
12491281 212 18040730159515891876
12808571 1 18334576832403530259
13024252 1 12108046916709159902
13140716 1 18265054626269573017
13538477 17 18189329237709057978
13581323 91 18335978761373995280
14181834 199 17761766265752606879
14817 1 18194978549816664326
15309172 13 18412553119356772737
15490181 7 18199165391521814787
15775835 57 18341895207652226699
16945 1 18189628317651025008
18186145 218 18130235860699248652
19010151 120 16370729261805244045
19868273 325 18053663865101341815
20510252 161 18341618139396591793
20511035 2 17980178817450533235
20525323 117 18190735534766589246
20645476 183 18188220882801635446
21501502 16 18195238911277355857
21524375 3 18411419475244028533
22344851 262 17968376853037965092
22344851 341 18265619775420426931
23227448 37 18053663861123502708
2334 1 18411140212207338201
23402539 116 18340196509389761749
23419403 2 16035430669442083368
23526113 38 17346608494976350308
23557571 272 17842005673937509252
23559900 14 17988926670238459208
238 59 17180208173290642901
2748010 2 18269282278690582319
57177213 63 18335424517577797753
7364860 26 17838055905720813135
81228 2 17981595284716587675
90525 40 18335421240153773613

>  <PUBCHEM_SHAPE_MULTIPOLES>
364.56
4.78
2.74
1.25
1.04
0.77
0.14
-2.38
-0.17
-0.99
0.03
0.43
0.11
-0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
776.713

>  <PUBCHEM_SHAPE_VOLUME>
207.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
