605629
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.0362   -0.2735   -0.7502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428    1.1789    0.8566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    0.2989   -0.1983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.0569    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1703   -0.9163    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5213    0.6804   -1.6761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7757    1.4861    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4195   -1.3622   -0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    0.9469    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8347   -0.6919    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0764   -1.6852    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    0.6242    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2703   -1.0371    0.6057 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    0.0999    0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9913    0.7079   -1.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2307   -0.6334    0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -1.7293   -0.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -1.3123    1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388   -0.1381   -2.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753    0.9149   -1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    1.5560   -1.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8601    1.6217    0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    1.3246    1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3227    2.4370    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801   -2.1636   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2377    1.9807    0.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2487   -2.7134   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0456    1.4372    0.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4404   -1.3233    1.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5406   -1.9067   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6697    0.9491   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4795    1.6071   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5745    0.2871   -1.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
605629

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
8
7
2
6
5
4
3
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 0.2
14 0.66
15 0.28
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
3 0.14
4 -0.14
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
4 3 5 6 7 hydrophobe
6 4 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
00093DBD00000009

>  <PUBCHEM_MMFF94_ENERGY>
51.2902

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18261106366066724980
12119455 92 14201393910834739074
12251169 10 11674883303409764218
12670546 56 14924211708078115005
13705890 14 15051723214181403414
13760787 5 18335698282872070675
14144814 61 18340761572609446025
14289901 80 16732697229684756305
14911166 2 18272089405012038132
14993402 34 18411415115905035613
15239154 128 18040714753431187188
16945 1 17987780974115459355
18186145 218 18343014493241017616
19026448 4 16371007339235970339
19026448 5 16515674533556598131
19784866 240 14333142853532232612
200 152 16343708724992784646
20645476 183 18114465655748414942
20645477 70 18200883889979718830
20671657 53 13542459890759206066
20871999 31 18341051938195307334
22094290 60 15913324680755672353
22485316 2 14333123079122785446
22646028 28 12103853345549521844
22854114 59 13551471475380959414
23402539 116 17989204815850825876
23402655 69 18060137596323858920
23559900 14 18265885861782933130
25 1 18411697651680808618
26918003 58 11743841352314210780
2748010 2 18054493974973970155
296302 2 17022904536148468759
4028521 119 18409165519694513892
474 4 17096377296768645700
4990 188 17846503616855314286
57096353 35 18271514334645122527
633830 44 18060696182564159669
76465 3 10159396714283747605

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
9
1.48
1.07
5.25
0.23
0.32
-2.63
2.3
-0.45
-0.11
-0.03
-0.3
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
608

>  <PUBCHEM_SHAPE_VOLUME>
174.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
