4616
 OpenBabel05082101303D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -0.3698    4.3902   -0.9398 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0955   -1.4697   -1.8667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6461   -3.1110    0.9983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864   -0.8422    0.9881 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316   -1.8965   -0.5754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877    0.4661   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3329   -0.6990   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8107    0.3682    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7886   -0.4937   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4281   -2.1969   -0.8458 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1504    1.7183   -0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219    1.5404    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1850   -2.0995    0.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    2.8690   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0692    2.7826    0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1970    0.4713    0.8907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7188   -1.2705   -0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    0.6631    1.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0800   -1.0787   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997   -0.1118    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4745   -3.2462   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814   -0.7712    1.7272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    1.8039   -1.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579    1.4932    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    3.6704    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    1.0639    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166   -2.0228   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8854    1.4090    1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134   -1.6808   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5595    0.0362    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5458   -0.7077   -2.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  6  0  0  0
 11 14  2  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4616

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.59
11 -0.15
12 -0.15
13 0.57
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.4
4 -0.55
5 -0.7
6 0.09
7 0.28
8 0.12
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 acceptor
6 6 8 11 12 14 15 rings
6 9 16 17 18 19 20 rings
7 4 5 6 7 8 10 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0000120800000002

>  <PUBCHEM_MMFF94_ENERGY>
77.6415

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.631

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17691994577864161620
10608611 8 18273491256905298096
10670039 82 18264211486775008964
11045515 52 18125416838932175519
11578080 2 16557031645681306395
12173636 292 18047472218878431236
12553582 1 18052260884206800158
12730499 353 17401489247841348405
12969540 114 18116978997838261789
13004483 165 18127951165662835727
13140716 1 18410858797492214216
13681431 1 17905027506718536533
14178342 30 18261949657642462042
14787075 74 17390790334113954266
14790565 3 17040368376203065633
14955137 171 17474678724664045144
15042514 8 18336273348870250947
15490181 7 18052248497257185958
16945 1 18262529073819578609
17357779 13 18057019484463475543
18981168 100 16987411231805662778
19868273 325 18409447011545041024
20510252 161 18124598582794951856
21041028 32 18193564591048932635
21524375 3 17908700627211391405
21650355 55 18334856147080334474
21731228 192 17978791207732020256
22112679 90 18265069083234940812
2334 1 18267585899747536028
23388829 49 17909829078276372073
23402539 116 18412820262317753799
23419403 2 17268869814589303925
23557571 272 18343311349091584404
23559900 14 17843401783786899278
238 59 17330533372679929085
25 1 17552356579608791744
2748010 2 18343023310840466414
350125 39 17760375387495604368
3524813 1 18202002079807893808
6287921 2 17912646001893270056
7364860 26 17544762686328626187
81228 2 18339348734395779089
84936 182 17042316143576253032
90316 7 18335424564453329032

>  <PUBCHEM_SHAPE_MULTIPOLES>
391.76
5.85
4.12
1.17
7.72
2.18
-0.13
-0.3
1.24
-4.43
-0.85
-0.23
-0.17
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
855.103

>  <PUBCHEM_SHAPE_VOLUME>
210.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
