2712
 OpenBabel05082101303D

 35 37  0  0  1  0  0  0  0  0999 V2000
   -0.1816    4.5407   -0.5113 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -2.8392    0.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626   -1.8258    0.6505 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930   -0.4145    0.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -2.3465   -0.9259 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359   -0.5425    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.5774    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3802   -2.2536    1.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9449    0.5677    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018   -0.4360    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3601   -1.6790    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    1.8847   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    1.9091    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2907   -0.6555   -1.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6534   -0.1193    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    3.0292   -0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    3.0413    0.4102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6616   -0.5556   -1.4923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245   -0.0195    0.8353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5285   -0.2378   -0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7492   -1.6255   -1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6005   -1.9095    2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674   -3.3463    1.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    1.9339   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    1.9363    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -0.9046   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2733    0.0523    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3675    3.9959    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -0.7255   -2.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6996    0.2279    1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -2.7539    1.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5959   -0.1601   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6549   -1.3541   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0638   -2.2806   -2.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -0.7357   -2.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2712

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.14
10 0.03
11 0.6
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.38
20 -0.15
21 0.25
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.49
30 0.15
31 0.4
32 0.15
4 -0.66
5 -0.7
6 0.07
7 0.01
8 0.43
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
00000A9800000002

>  <PUBCHEM_MMFF94_ENERGY>
79.1361

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18048885091119188797
10906281 52 18338524139931331912
10967382 1 18336823199046955256
116883 192 18268985393271474100
12553582 1 18339362942121623162
12596599 1 18202278096124290311
12788726 201 17975984163099189384
13009979 54 17561091293385241547
13140716 1 18048871089832116728
13149001 5 18263944265739413110
14178342 30 18053091006600203745
14790565 3 18191596447892885996
15210252 30 17822296734335547076
15490181 8 17905887333300996226
15848702 151 18131070403009768655
16945 1 18337951298040097104
17357779 13 18337102363389179212
17818456 19 17488473983736472737
1813 80 18129112138187818790
18186145 218 18410008840897405743
18219364 16 18043805592649966601
19591789 44 17114379239525172969
20645477 70 18341319076818779111
21524375 3 17614268292388130736
21639500 275 18264754631799849245
2255824 54 18341047522746893486
2334 1 18409443657218131808
23419403 2 15436859086291841800
23598288 3 17689428287354225847
23598291 2 18131071532802198413
238 59 17614511151524698637
25 1 18264764544178368328
2748010 2 18265037072838642568
352729 6 17689434206003529329
474 4 18195519514143791809
484985 159 15258940199520925454
5939293 188 18264476455215740248
6443956 14 18408599245394616797
7164475 11 17905615406622777334
7364860 26 18271526497892427184
77492 1 17917988404253672571
81228 2 18119523233010611400
8272917 22 18339357582392483741
84936 182 17914608604046782865
9709674 26 18194682790016590607
9981440 41 17337853268283498265

>  <PUBCHEM_SHAPE_MULTIPOLES>
413.23
6.28
4.23
1.24
4.93
4.55
0.35
-2.58
1.47
-3.26
0.26
0.1
-0.57
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
890.413

>  <PUBCHEM_SHAPE_VOLUME>
226.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
