5382490
 OpenBabel05082101313D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4000    1.3408   -0.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -1.3848    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.8912   -0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5268   -0.0043   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8413   -0.4767   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4794   -0.9245   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    1.8113   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2535    1.3635   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554    0.5264    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039   -0.4707   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    0.1040   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    0.2561    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4915   -2.7636    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3938   -0.2686    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7468   -1.9764   -0.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2742    2.8779   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0351    2.1155   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519    1.2216    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9907   -0.2395    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0488   -1.5027   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2267   -0.4414    0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0183   -0.5325   -1.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    0.9778   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9049    1.2820    0.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753   -3.0521   -0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -3.0243    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4213   -3.3409    0.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8412   -0.2159    1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9986    0.3369   -0.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4359   -1.3086   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5382490

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
16
9
10
6
12
2
15
13
11
5
7
8
4
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.18
12 -0.29
13 0.28
14 0.14
15 0.15
16 0.15
17 0.15
2 -0.36
20 0.15
24 0.15
3 0.08
4 0.03
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0052215A00000010

>  <PUBCHEM_MMFF94_ENERGY>
57.6096

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18336264629965359496
10967382 1 18410572881355639454
10980938 120 18411419501372632359
11132069 177 18339352067343063904
11471102 20 18410290324236944453
12032990 46 18410014346702367020
12346645 6 18342739606949873855
13140716 1 18194394722000745712
13380535 76 18335984241652480043
13862211 1 18410287025528208550
14251717 144 18411417319439672687
14252887 29 18059868250482426911
14576447 43 18128801110316650007
15219456 202 18262792965627571061
15442244 35 18124881162173862657
15536298 74 18272371927681369606
16945 1 18339348734416897540
193761 8 17978508637638953636
200 152 18201717358210388249
20201158 50 18334013895567158507
20279233 1 18040440997106754419
20588541 1 18335140911965011923
20645476 183 17680444526157441116
20645477 70 18339073792723994671
20871998 22 18267305339614755183
21267235 1 18411709772162881343
21501502 16 18194966236192821040
23402539 116 18201994460425075757
23402655 69 18341040844980298237
23463225 33 18334571348099655784
23557571 272 17095798841872418861
23559900 14 17904751185887619586
2748010 2 18193830440623286836
3071541 37 18334862705748778350
33824 294 18409165502288116195
366044 4 18410011078622586482
4072396 5 18335403665290055898
43471831 8 18336260142320705794
449060 62 18342177764839331059
465052 167 17821729454985902074
4990 188 17846226561220544948
5104073 3 18338798893231022753
528886 8 18411412951399761114
53655031 270 18342458140346819905
537710 114 18408889550665585500
53812653 166 18343015635649466985
7364860 26 18271526382055222614
81539 233 18260545628079372758

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
7.98
1.94
0.65
6.02
0.96
0.02
0.11
0.45
-1.23
-0.03
-0.09
-0.02
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.663

>  <PUBCHEM_SHAPE_VOLUME>
161.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
