600417
 OpenBabel05082101313D

 38 39  0  0  1  0  0  0  0  0999 V2000
    0.8700    2.2383    0.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341    0.3120    0.3873 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3032   -0.5055   -0.4931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6156   -2.4356   -0.1619 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8075   -1.8818   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1227   -0.0296    0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    1.7988    0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -1.3808   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    0.9231    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -2.9518    1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3619    2.3248   -1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1744    2.0029    0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8115   -1.7479   -0.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853    0.5488    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156   -0.7846   -0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    1.5691    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5124    0.0224    1.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5948    0.0319   -1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2346   -0.6577    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -3.2940   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6388   -2.5975   -0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027   -1.7901   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    2.3715    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -3.7442    1.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -3.3720    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4197   -2.1699    1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762    1.9054   -1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1891    2.1621   -1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251    3.4121   -1.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4410    1.5472    1.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    1.6046   -0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    3.0745    0.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813   -2.7873   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -1.0916   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    2.3286   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    2.0462    1.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5586    1.1164   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6707    2.7826    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  1  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  6  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
600417

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
13 -0.15
14 -0.14
15 -0.15
16 0.14
2 0.14
33 0.15
34 0.15
38 0.45
4 0.14
6 -0.14
8 -0.14
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
3 7 11 12 hydrophobe
6 2 3 4 5 6 8 rings
6 6 8 9 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
9

>  <PUBCHEM_CONFORMER_ID>
0009296100000003

>  <PUBCHEM_MMFF94_ENERGY>
59.1236

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.321

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18049162163817718173
104564 63 18196945580350184958
10493431 412 18342184353472832833
10967382 1 18051976909379534582
11206711 2 18269275840719319596
11578080 2 16557328552575965771
12532896 13 18410014308010653659
12730499 353 17901946336511039821
13027679 85 17835240425867119607
13140716 1 18267019453595647712
13172582 1 18123182403312265962
13380535 76 18412539907847517838
13544592 271 17475771626104991883
14614273 12 18335972151409030860
14817 1 14724571410548811575
15309172 13 18267594515552457641
15490181 7 18192141590826202845
15775835 57 18339649918914140037
16945 1 18270115858728220874
193761 8 18412544327411102422
19591789 44 18267591204243247063
19868273 325 18048596224609367262
20525323 117 18340200898999214720
20588541 1 18266740357988698566
20645476 183 17825417144182223078
20645477 70 17763742097175959437
21041028 32 17688885541237889603
21061003 4 17546454834776884963
21501502 16 18412258445940260494
21524375 3 18266742381087210495
22802520 49 18199208298403701870
2334 1 18411696560843342408
23402539 116 18196357328781703783
23419403 2 16540940353106866501
23559900 14 18201442412349092750
238 59 17469287398146441093
25 1 18123474881910669460
2748010 2 18339647719917056836
2897 32 18050286972813384622
31174 14 17543927706643845817
353137 74 18337094757139195799
528886 8 18125717889968510856
5939293 188 17258777014884163193
7364860 26 17691688879113223691
81228 2 18265607865470593585
8272917 22 17480022995731997057
8809292 202 18191301783139187202
9999458 23 18048047280691971933

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.36
3.41
0.91
1.84
0.88
0.02
-2.3
-0.01
-1.25
-0.29
-0.4
0.16
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
680.39

>  <PUBCHEM_SHAPE_VOLUME>
182.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
