1775
 OpenBabel05082101303D

 31 33  0  0  0  0  0  0  0  0999 V2000
   -0.1774    0.9585    2.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    3.8301   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    1.5137   -0.9772 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171    2.6655    0.9186 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504    0.4620    0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054   -0.2399   -0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2384   -0.5030   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141    1.3559    1.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3680    2.7938   -0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9749   -0.7016    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -1.8201    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8695   -0.4167   -1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4688   -0.0720   -0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2083   -1.3399    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -2.6990    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -1.0550   -1.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5503   -0.9510   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7724   -1.5165   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4057   -2.2646   -0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    1.3367   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2385    3.4403    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5697   -0.6609    2.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -2.2049    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -0.0805   -2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    0.9453   -0.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7231   -1.7138    1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -3.7208    0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5406   -1.1965   -2.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -0.6120   -0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -2.0175   -0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -2.9485   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  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  2  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 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1775

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.37
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
4 -0.49
5 0.65
6 -0.14
7 -0.14
8 0.57
9 0.69

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
000006EF00000003

>  <PUBCHEM_MMFF94_ENERGY>
62.2368

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.595

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17182247118883083425
104564 63 18198908002531971351
11101153 10 18335149666289847662
11578080 2 17987779852696959689
12423570 1 10724298682653157801
12553582 1 18411986836171762502
12788726 201 17903346018337135891
13004483 165 18266172829700671995
13132413 78 18342187643522854073
13134695 92 17988630939595704973
13681431 1 18337664316862701688
13911987 19 17970370293710641926
14787075 74 17630041800812491120
14817 1 14594709255996560241
15375462 189 18272938240689506043
15906896 17 17761775061592388797
16945 1 18265337381130570423
17980427 23 14404888220558935147
1813 80 18200333059774848742
18785283 64 17899709147626747993
200 152 18335702698320471270
20361792 2 18272643541545323535
20671657 53 18410295817442288767
21296965 67 18342454824716476415
21304303 282 16960930387551166532
21524375 3 16961528977048497925
22112679 90 17985859010219860536
2255824 54 18196371648345028431
23402539 116 18341616984430450534
23419403 2 17342334619911644793
23526113 38 18041547105514445263
23728640 28 17254266826782606074
238 59 18047734177671565551
25222932 49 16324922628177113987
2748010 2 18268125635270723876
298252 57 13045949009767214402
3729539 64 17827386546028848516
458136 41 17688043315394167131
7364860 26 18196087965781267335
81228 2 18123747552209776120
84936 31 18124588940650796845
9981440 41 12904119810004279670

>  <PUBCHEM_SHAPE_MULTIPOLES>
369.31
5.14
3.42
1.45
0.55
3.14
-0.39
-5.31
1.17
-1.41
0.3
0.72
0.42
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
817.967

>  <PUBCHEM_SHAPE_VOLUME>
197.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
