929262
 OpenBabel05082101313D

 44 46  0  0  1  0  0  0  0  0999 V2000
    2.9868   -0.7653   -0.5554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.9565   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3655    0.6479    0.3314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2393   -0.4363   -0.4079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0840    0.4349   -0.1711 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7826   -0.3355   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -0.9536    0.0317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6544   -1.8730   -0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8443    2.0685   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.9579   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    1.1341    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3072    2.1456   -0.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    1.3359    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595    0.5635    1.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2547   -1.2065    1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5487   -0.8351   -1.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496   -1.4564    1.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    0.5327   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1301   -0.1905   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    0.5802   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -2.5570   -0.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512   -2.2473    0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    2.4513   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832    2.7797    0.7209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -2.9781   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8980   -1.7688   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079    1.3488    1.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2430    1.2960   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    3.1605   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3590    1.9866   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    1.4569    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1772    2.3094   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    1.0978    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4564   -0.4623    2.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7349   -0.9589    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3266   -1.0642    1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -2.2736    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3087   -1.8780   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6333   -0.7779   -1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3081   -0.2331   -2.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6660   -2.2873    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086   -0.6903    2.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593   -1.8290    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  6  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  1  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 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
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
929262

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.06
18 0.66
2 -0.57
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000E2DEE00000001

>  <PUBCHEM_MMFF94_ENERGY>
76.4519

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.465

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18337953381052042197
10863032 1 18113335275905514835
10948715 1 18260832548910856968
10967382 1 18412262835022284189
11132069 177 18059849588622691778
12403814 3 18411140238457027529
12423570 1 13120485990020689961
12491281 212 18335144129006546337
13140716 1 17906451378455351416
13221675 6 18411138060544670086
13299463 15 18272090452778447017
13464513 79 18196657517442840123
14289901 80 16225765215976190878
14787075 74 17535199056838972178
15196674 1 18412265012597070604
15309172 13 18131075934901284927
15375462 6 18408323267706571334
15775835 57 18410580556657330756
16945 1 18338508746082415826
17844478 74 18336557087553052883
18186145 218 17704071811046225232
200 152 17775283858982875596
20510252 161 18272656735631894921
20525323 117 18410010992644080269
21501502 16 18264763273020880105
2334 1 18411134706106640077
23402539 116 18131066039639325196
23419403 2 14609451353652333663
23493267 7 18260266351925295483
23557571 272 18040723597211922087
23559900 14 18128530458636367222
2748010 2 18340767044218517349
2871803 45 18411692210394971295
296302 2 17095241431899125647
34934 24 18334573508457954997
353137 74 18408321094431916504
474 4 17530973518116658180
5104073 3 18410293584254298936
528886 8 18411695491422820593
53812653 8 18411134740614129974
7364860 26 18196371425265315102
81228 2 17480280701742415830
9709674 26 18338802221203338231

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
6.07
2.16
1.21
1.84
0.18
0.42
0.61
-1.1
-0.45
-0.17
-0.3
-0.25
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
755.853

>  <PUBCHEM_SHAPE_VOLUME>
203.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
