9324
 OpenBabel05082101303D

 57 60  0  0  1  0  0  0  0  0999 V2000
    3.6113   -3.1642    1.1768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2530    0.1327    1.4131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195    0.6164   -1.6111 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3944    1.2093    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7323    2.2168    0.5394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9027   -0.1644   -0.6138 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9433   -1.1277    0.1345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4804   -1.0987   -0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0358    0.3463   -0.2697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2221   -0.4893    0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3562    1.2653   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7147   -2.4459    0.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    1.3845   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    0.4321   -0.6736 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1906   -2.0242    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0505   -0.4907   -2.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -2.1002    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -0.5685    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    1.8772   -0.4112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656   -0.0020   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    0.0863   -2.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948   -1.8517    0.4857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    2.0164   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5738   -0.2692    0.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7730   -0.3086    0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597    1.0116    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2563    1.4989    1.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    2.0118    2.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -0.8091    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.3699   -1.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9970    0.5790    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2432    1.5664    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9564    1.9989   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -3.0975    0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5756   -3.0001   -0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1344    1.2713   -2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    2.4025   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951   -2.5426   -0.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -2.3200    1.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -0.6907   -2.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -1.3696   -2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4630    0.3502   -2.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -3.0908    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7432    2.1982    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6101    2.5811   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8320    0.0976   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027   -0.9118   -2.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2635    0.8047   -2.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    3.0207   -0.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9266    1.8863   -1.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426   -0.9455    1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9188   -1.3889    0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8132    0.1404    1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5918    0.1084   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7034    1.4050    2.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    1.9932    3.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2447    3.0384    2.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  6  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  1  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 30  1  6  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  1  0  0  0
 10  2  1  1  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  6  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 22  2  0  0  0  0
 17 43  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 23 26  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 27 28  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9324

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.14
10 0.34
14 0.14
17 -0.29
18 -0.14
2 -0.43
20 0.45
22 0.14
23 0.06
24 -0.14
25 0.06
26 0.49
27 0.66
28 0.06
3 -0.57
4 -0.57
43 0.15
5 -0.57
51 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 6 7 10 12 15 rings
6 14 18 19 23 24 26 rings
6 6 7 8 9 11 13 rings
6 8 9 14 17 18 22 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
28

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0000246C00000003

>  <PUBCHEM_MMFF94_ENERGY>
109.6452

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.62

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17822286938042313944
10366900 7 17704067425747414115
10670039 82 18130239198442952980
11595378 159 17988642952218299073
11796584 16 13479133484619760736
12107183 9 17906453225291191610
12236239 1 18202279199872401783
12403814 3 17312818307905588887
12422481 6 18041266687500206936
12507557 5 18261673761258315997
12553582 1 18115607987999535980
12596602 18 18343302569714207779
12633257 1 18265615377421512058
12670546 56 18342177734806169490
12788726 201 17775288240208253209
13140716 1 18046913945948936892
13224815 77 18333734623818921910
13533116 47 18411976945194058003
13583140 156 18337668715003950629
13675066 3 17458063763616780398
14178342 30 18262809582708462882
14739800 52 17917134062370525720
14790565 3 18044102469822960860
15163728 17 16342597037111684401
15209294 21 18341899584398137016
15788980 27 16805321128082701236
17349148 13 18342734079506409463
1813 80 16515687706564478990
20511986 3 18339907264817205825
20739085 24 18189906322906265670
21033648 144 18334569127243056631
21033648 29 17096081390443208359
21033650 10 17274284793449954232
21421861 104 17822842092629963674
21859007 373 16807269333985600511
21864079 5 18200890464988527857
22182313 1 17459174210505800646
23559900 14 18335130952448133618
2838139 119 16700597117542602624
341906 21 17346032264778445320
34797466 226 16271651195179282832
34934 24 18335695065757196663
3633792 109 18336253549635207207
392239 28 18198070376471558136
460360 51 18188781530583949501
469060 322 17898310521892082179
474 4 18335421305079449408
5104073 3 18260551074124168067
5895379 119 17273425976131724112
59755656 215 18259702281766319998
6034566 193 17390251543304795716
9849439 229 16912027426205543969

>  <PUBCHEM_SHAPE_MULTIPOLES>
554.62
11.52
2.68
1.63
3.7
1.09
-0.1
-3.08
-1.97
1.38
-0.97
-0.92
-0.6
-1.42

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1194.434

>  <PUBCHEM_SHAPE_VOLUME>
304.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
