3639
 OpenBabel05082101303D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.7013   -2.4133   -0.0785 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3850    1.2389    0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    0.8063   -0.0826 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    1.6052    1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1937    2.2385   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9575   -0.1045   -0.6703 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8056    2.1360   -0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5964    0.1519   -0.5189 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.8600    0.0186 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037    0.9502    1.5893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9698    0.1827    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237   -1.2126    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6003   -1.1500    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870    0.7939   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312    0.0031   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -1.9821   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3141   -1.3841   -0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4126   -1.7577   -0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -0.9966    1.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579    1.8779   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871    0.1075   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3619   -2.8717    0.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -3.0689   -0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.3579    1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2529    1.8880    2.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3639

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.98
11 -0.01
12 0.1
13 0.72
14 -0.15
15 -0.01
16 -0.15
17 0.18
2 1.45
20 0.15
21 0.42
22 0.4
23 0.15
24 0.42
25 0.42
3 1.45
4 -0.65
5 -0.65
6 -0.65
7 -0.65
8 -0.91
9 -0.87

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 cation
1 9 donor
6 11 12 14 15 16 17 rings
6 2 8 9 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
00000E3700000002

>  <PUBCHEM_MMFF94_ENERGY>
24.002

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.827

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409445860462111828
10967382 1 18337674221067705935
11132069 177 18340482373865220705
11680986 33 18340199670807775986
11715629 250 18342731940401484902
12491281 212 18340216197472334835
12932764 1 17969511398376364379
13140716 1 18267866081786246595
13380535 21 18339090297686947574
13380535 76 18409164432851737370
14144814 61 18408884023005440434
14614273 12 18335133189998948797
15196674 1 18410293580318124351
15219456 202 18411697664560520111
15375462 6 18335704961366751206
15442244 35 18267023843216072450
15536298 74 18342738490395676222
15775835 57 18338807714751060377
16945 1 18339076124142019903
18186145 218 18270687454561546476
20510252 161 18197501937629150920
21501502 16 18340208496648986619
21524375 3 18411701010672320526
2334 1 18411136922246643150
23366157 5 18040721325406675350
23402539 116 18268420411861643567
23463225 33 18407757032388070002
23557571 272 18270412710062729279
23559900 14 18411133606911685878
238 59 15947348810353446253
2748010 2 18410857616207337647
350125 39 18339649953289657187
5104073 3 18410857621087822659
58051976 378 18411415120205226020
6333272 397 18337392767856053464
7364860 26 18271524204723087750
74978 22 18265896852244968903
81228 2 18051407667235961690
9709674 26 18409733966895422262

>  <PUBCHEM_SHAPE_MULTIPOLES>
321
6.48
2.52
0.91
0.45
0.34
-0.23
-0.94
-0.05
0.26
0.16
0.15
-0.41
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
651.425

>  <PUBCHEM_SHAPE_VOLUME>
187.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
