175002
 OpenBabel05082101313D

 35 36  0  0  1  0  0  0  0  0999 V2000
   -1.6368    0.5889   -0.9285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437    0.4999   -0.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8634   -1.5845   -0.4275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1759   -0.9231    0.9557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4154    1.1241   -0.3765 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1271   -0.5722   -0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    0.0236   -0.4508 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2478   -1.1719    0.4183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    0.2871    1.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6857    1.5286    1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0370    2.3488   -1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5490   -0.2448    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2276   -1.7138   -1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -0.4149   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2378    0.2243    0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301   -1.8022    1.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7438   -0.3116   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.3310    1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2740   -2.0970   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.1012    2.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020    0.4577    2.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161    2.2445    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.0176    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    2.0705   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    3.0831   -1.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8669    2.8368   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2150   -0.0623   -0.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9685   -1.0625    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5795    0.6748    0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806   -1.8802   -1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5385   -2.6501   -0.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9523   -1.4688   -2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1309    0.5791    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4948    1.0501   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440   -0.5142    0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  6  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175002

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
14 0.66
15 0.06
2 -0.43
3 -0.57
5 0.28
6 0.28
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0002AB9A00000003

>  <PUBCHEM_MMFF94_ENERGY>
50.2809

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 17530674429478774013
11769659 78 17987790946802829823
12423570 1 13822736318534040337
12592029 89 12901813987548658432
13024252 1 16805330963446831233
14128692 85 18127967714324203727
14614273 12 18264202513469040420
14817 1 9104016089969181505
14943859 89 13190336885242801107
16945 1 18201706350008677145
18175812 5 15051733126776051075
18186145 218 16298378084871473437
18511873 20 18341619239298278061
187816 3 17312818277550562987
200 152 18131344215864900446
20201158 50 18261110794351839842
20525323 117 18408605829600047760
20653085 51 12396294837897130422
21296965 67 18409167727217929141
21452121 71 17414425401151163271
21524375 3 16814324741103398060
2306618 200 18269548356589579016
23402539 116 18261098691102351262
23419403 2 17485045860619763273
23559900 14 17704069586749109450
2748010 2 17389106951446416467
369184 2 17846218817426171474
528886 8 18186793686791606723
81228 2 17896045347366231036

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
5.05
1.81
1.32
4.38
0.54
0.3
-1.63
-0.04
-0.17
-0.56
-0.64
0.21
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.546

>  <PUBCHEM_SHAPE_VOLUME>
165.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
