12389
 OpenBabel05082101303D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -1.0140   -1.9008   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -0.9134   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -2.2936    0.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8961   -0.4949   -1.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3275   -1.0646    1.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0451    0.4739   -1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3515   -0.3044    0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0579   -0.1472   -0.4295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862    0.8812    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    0.7898   -0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    1.5581    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2150    0.1792    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    2.1169   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3818    1.1199    1.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5925   -2.8092   -1.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -1.4893   -1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656    0.0040    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -1.3880    0.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5499   -3.0000    0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594   -2.8095    1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083   -0.0199   -2.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2939   -1.3885   -2.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5426   -0.3900    1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.4178    2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    0.7375   -2.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    1.4016   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8518    0.0664   -0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1371   -0.9973    0.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576   -1.0721   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.4161    0.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2117    1.6052    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4527    0.5333    2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135    1.7178    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    1.0666   -0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4994    2.3776    0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8553    0.8541    0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -0.0478    1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5986   -0.7666    0.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1753    1.3247   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    2.7344   -0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1939    2.7455   -1.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9257    1.3368    0.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    2.0668    1.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0829    0.6663    1.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12389

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
14
27
3
21
6
19
2
23
7
24
5
12
4
26
29
22
8
31
17
25
18
13
16
9
11
30
20
10
28

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 14 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000030650000000E

>  <PUBCHEM_MMFF94_ENERGY>
-0.2704

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17703791457140446110
11036077 4 17023184963533286507
12596602 18 16226340303861105793
12633257 1 16081096990789513811
13103583 49 15574723473554301233
14123255 352 17989488537047862192
14178000 22 18411704287885731671
14251732 14 10159694711883289584
14251732 17 18409448055190614360
14251758 9 17894629210780698230
14251764 30 7997676615233578113
14455015 7 13479129103773847128
14951699 99 18335705000797741748
14957384 54 18341887541320258864
15061688 2 18059860540894947727
15501527 24 13470687044621024680
17041 49 17749681790996674110
19782 4 18131639975559991727
20621476 21 10953744378390732680
20871999 31 11240002247777115623
212916 134 18335423465010474363
21403212 168 16805593742968914323
22288116 15 11383834930870561208
22765269 38 17704068491068218912
23559900 14 18199211537009393182
238078 22 11095882657792531799
2838139 119 17060339604656075496
328317 168 16773799181780650206
5207 217 15985096431608367653
5352402 22 13840270281584885025
8217 86 10807638013427250781

>  <PUBCHEM_SHAPE_MULTIPOLES>
288.11
13.62
2.12
1.5
12.67
0.36
0.21
-10.17
-5.56
-2.82
0.05
0.33
-0.07
1.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.897

>  <PUBCHEM_SHAPE_VOLUME>
188.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
