6428428
 OpenBabel05082101313D

 42 43  0  0  1  0  0  0  0  0999 V2000
    3.1664    1.6502   -0.3301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695   -1.1176   -0.3419 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9242    0.3676   -0.6859 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5781   -0.1444   -0.4739 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4388    0.8121   -0.1096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.0469   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -1.5662   -0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918   -1.2107    1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    0.3286    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    1.3392   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4303   -1.6196   -1.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8687   -0.2941    1.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    1.0218    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0491   -0.5817   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.3931    1.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0695    2.6687   -0.9060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    0.4415   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738   -0.1327   -1.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6738    1.8167   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.9038    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812   -2.1391   -1.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2747   -3.0598   -0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -1.6506    1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293   -2.2695   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -0.9435    1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9539   -2.2437    1.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1457   -1.5937   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6929   -2.6549   -0.9927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3386   -1.0183   -1.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -0.1159    2.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109   -0.8037    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.7378    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0116   -0.1338   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064   -1.5696    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752   -0.7061   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849    1.1546    2.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534    0.7120    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571   -0.5629    2.1349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1546    3.2450   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9094    3.2750   -0.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    2.5248   -1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994    1.9501    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  6  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428428

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
7
6
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 -0.28
12 0.14
13 -0.29
16 0.14
3 0.14
32 0.15
42 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 9 14 15 hydrophobe
6 2 3 4 5 6 7 rings
6 2 3 8 10 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0062170C00000003

>  <PUBCHEM_MMFF94_ENERGY>
42.5746

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.418

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336267834174531668
10922523 26 18341901757809760014
11132069 177 18343861142911246953
12077114 3 18262513676441028168
12173636 292 16989129746820273819
12251169 10 18113340790833355400
12382932 28 18334868207459271449
12423570 1 12157217227496714791
12824470 246 16009319836968076971
12932764 1 18343582945385051178
13024252 1 17530962497356812991
13294875 104 16525807371052386473
13296908 3 11746932067026489320
13764800 53 18409451349536116513
14386348 128 18201725063176047648
14614273 12 18273208703628337943
14787075 74 16666571745828952690
14817 1 13143406804698226435
15219456 202 18193285099988338543
15309172 13 18412833485894453531
15775835 57 18201726145228218291
16945 1 18333450962561634079
17844478 74 18261689124261180515
18186145 218 17918277550047157608
18219364 16 18201159853795535073
18981168 100 17274525616270986834
19049666 15 17975423412258707355
19868273 325 18338231699254014541
20510252 161 18200024178674800616
20511035 2 17974577896538933215
20525323 117 18407757057999553319
20871998 184 18409175411078030053
21296965 12 18341050701376120567
21501502 16 18272370923059838678
21524375 3 18272652316126605287
2306618 200 18202561774191792361
23388829 49 18122909999596478983
23402539 116 18410853309114989743
23419403 2 14600185305219232043
23493267 7 17969226625038921856
2748010 2 18121508946815192677
3286 77 17346311665449585606
69090 78 18343016649736352991
7097593 13 17459737130425748578
74978 22 17131830980249240474
81228 2 17983281913910123286

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.69
2.22
1.29
4.26
0.39
0.41
1.2
0.85
-1.2
-0.71
-0.48
-0.08
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
661.693

>  <PUBCHEM_SHAPE_VOLUME>
186

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
