10569
 OpenBabel05082101303D

 52 54  0  0  1  0  0  0  0  0999 V2000
    4.6656   -0.0359    1.4490 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7824   -2.0945    1.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    0.8575   -0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5731   -0.3702   -0.0393 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7772    0.5754    0.1834 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1068   -0.1852   -0.3223 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2209    2.1612    0.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5394    1.2952   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041   -1.6885   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    2.0976    0.7043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2941   -0.8316   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    1.0709   -1.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8342    1.6151   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -1.8362   -0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6085   -0.7915   -1.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1802    1.3623    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693   -0.9017    0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7184   -1.0639    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5984   -0.0836    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0521   -0.3652    0.6101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8972    0.8353    0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4896   -1.6225   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786   -0.4709    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.6443    1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6304    2.4371    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    3.0052   -0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    1.7442   -1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6070    1.4637   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -2.5392   -0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   -1.7787   -1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.6711    1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0704    3.1188    0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    0.2246   -2.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    1.9619   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889    1.2273   -2.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    1.5728   -1.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010    2.6320   -0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8789   -2.8294   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5151   -1.8832   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742   -0.3927   -2.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6743   -0.5752   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8704    2.0447   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    1.6639    1.4950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -2.1031    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2057   -0.5245    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665   -0.4803    2.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7261    1.1307   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7498    1.6975    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9624    0.5856    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0779   -2.5337    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2217   -1.5918   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5794   -1.7333   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 46  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  1  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  1  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  1  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10569

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.65
11 -0.14
14 -0.29
16 0.14
17 0.66
18 -0.15
19 -0.28
2 -0.57
20 0.14
38 0.15
44 0.15
46 0.5
5 0.14
6 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
3 1 2 17 anion
3 20 21 22 hydrophobe
6 3 4 5 9 11 14 rings
6 3 4 6 7 8 10 rings
6 5 11 13 16 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000294900000004

>  <PUBCHEM_MMFF94_ENERGY>
73.8649

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.611

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18187660101548131995
11132069 177 18272369758701695214
11578080 2 17750494261740188332
12011746 2 18341624710907272028
12107183 9 17905608800577499961
12236239 1 18113623391107224502
12251169 10 18411412925898976114
12403259 226 18410007706783602485
12403259 415 18409448081425012317
12403260 363 18413106169563823713
12592029 89 18411705361389990611
12633257 1 18343862233869850410
12788726 201 17988656185097363248
12839892 36 18272927220172891143
13140716 1 18267581488652800723
13533116 47 18113335284690933979
13675066 3 17561365058721316073
13862211 1 18410853274628514367
14178342 30 18055639408234059873
15196674 1 18412266164228606425
15536298 74 18271812349562060277
15788980 27 16950002526419215959
16945 1 18340771416890818076
17349148 13 18334299781828683911
17804303 29 18410017606498129261
17862501 102 18412262835555086131
1813 80 17168140126968914484
18222031 100 18113905948236410878
200 152 18131913771963254669
20028762 73 18131066069562535919
20645477 70 18341899614198930222
20691752 17 17750499845017732998
21033648 29 16773222986158755211
21267235 1 18410866438207332994
21637258 2 16226314946584622130
22854114 59 18272370871372486043
23184049 59 18410855477313318758
23402539 116 18411132546455443655
23557571 272 16845024415916025481
23558518 356 17763175148006137526
23559900 14 18060431221979081356
2838139 119 13973667456858743898
3286 77 18334853900886336900
335352 9 18413111645182740463
3411729 13 18268708488852350352
34934 24 18270681012474735676
350125 39 18410576188528261468
351380 180 18411417315292281755
3680242 22 18339648832661876595
4072396 5 18410569553051442691
465052 167 18261118477906102619
5104073 3 18412550942145886451
5374978 207 18409729573174923000
59755656 215 18337393726119031525
69090 78 18272933860144234303
8509985 295 18412825789297202633
9709674 26 18341342170879281711
9981440 41 17179971142519712961

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
10.66
2.18
1.15
10.44
0.16
0.3
-1.67
-2.39
-0.6
-0.1
-1.18
-0.03
-0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
930.592

>  <PUBCHEM_SHAPE_VOLUME>
244.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
