5372195
 OpenBabel05082101313D

 37 37  0  0  0  0  0  0  0  0999 V2000
    4.2119    0.3144    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6138   -1.1541    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0018   -0.6112    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206   -0.0055   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685    0.5419   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4795    1.6945   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0228    1.2841   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7906   -2.0230   -1.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273   -2.0622    1.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7693   -0.4012   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1181    2.4719   -0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8385    0.2671    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    1.5698    0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -0.2923   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.5942   -0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9571   -0.2637    1.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7522   -1.4116    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4581    0.8819    0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.2170   -1.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6312    2.2315    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    2.3976   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -2.7648   -0.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8808   -2.5805   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0523   -1.4181   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9260   -1.4777    2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2088   -2.6005    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8813   -2.8178    1.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8959   -1.3384   -0.8059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    3.1473   -1.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641    2.2564   -1.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    3.1027    0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    1.4904    1.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282    1.7250    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1705    2.4292    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9002   -2.4091   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -1.5059   -1.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4478   -1.8287   -0.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5372195

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
10 -0.15
11 0.14
12 -0.12
13 0.14
14 0.49
15 0.06
2 0.14
28 0.15
4 -0.14
6 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 13 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
0051F92300000002

>  <PUBCHEM_MMFF94_ENERGY>
54.5199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413384341483934360
10922523 26 18412548695377031358
11132069 177 18411414003577207648
11680986 33 18192432089861856025
12032990 46 18409174302797009067
12251169 10 18131355249292914538
13024252 1 17531245071824136763
14115302 16 17894641365253153390
14251745 187 18411695495986949922
15219456 202 18271808995203093214
15375358 24 18341608226938853690
15775835 57 18263082119794816801
16945 1 18272923908530916489
17804303 29 18413114948002028156
17834074 16 18341333314577232278
19049666 15 18269274565150910218
19868273 325 18334856151269813108
200 152 17203602687999197727
20201158 50 18344146977538336226
20279233 1 18202001019372983926
20510252 161 18340487755396426457
20588541 1 18341051822135919740
20645476 183 17458356203666174547
20645477 70 17774443776861045710
20871998 184 18413112753458330431
21501502 16 18268428121285722044
21524375 3 18121495757102742029
22721475 48 18412267254828559240
22802520 49 18411423920667139858
2334 1 18193275423453426908
23388829 49 17406259410049010741
23402539 116 18342728607828545541
23419403 2 14833840795003928407
23557571 272 18411428297919562996
23559900 14 18339359648751696966
2748010 2 18337949107569930733
43471831 8 17969221136107926955
474 4 16227475060380611380
598444 67 18335989687944934635
6333449 129 18412541003169653965
69090 78 18201432576056183839
7364860 26 18122629615368109044
77492 1 16732706030109688192
81228 2 18335136501028616537
8809292 202 18408889512274468018
9709674 26 18411422817145829518

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.87
2.4
0.98
4.04
0.23
0.09
-0.67
-0.17
-0.71
-0.12
-0.09
-0.36
0.67

>  <PUBCHEM_SHAPE_SELFOVERLAP>
609.705

>  <PUBCHEM_SHAPE_VOLUME>
178.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
