110923
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
   -3.3329    0.9596   -1.1393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0879   -0.9176    0.8511 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0456   -0.3646   -0.0190 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1176   -1.6897    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    0.1989    1.6455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119   -0.7844   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    0.5270   -0.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0918    0.3382    0.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.9533    0.8587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6746   -1.4992   -0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3336    1.3306   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    0.9480    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472   -1.6178    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6602    0.3755   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -2.5310   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308   -2.1525    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3212   -0.2695    2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1041    0.9044    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -0.5766   -1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8030   -1.3321   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    1.1817    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -0.3652    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    1.8942    1.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -2.3606   -0.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6034   -1.2210   -1.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062   -1.8347   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    0.7652   -1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    2.2751   -0.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.5691   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    1.4159    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  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
M  END
>  <PUBCHEM_COMPOUND_CID>
110923

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
8
12
10
15
9
18
16
6
13
3
17
2
5
19
14
7
1
11
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 0.14
12 0.45
23 0.15
30 0.06
5 0.14
6 0.14
7 -0.28
8 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 10 hydrophobe
6 2 4 5 6 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0001B14B0000000A

>  <PUBCHEM_MMFF94_ENERGY>
17.7539

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18410865351459015083
11206711 2 17986110931463375463
11471102 22 11818990807567600972
11769659 78 12966587313200474132
12138202 97 18342182214473227966
12251169 10 12973606655081612097
12382932 28 12685106873164810377
12696612 119 12324242749907179006
12897270 3 17775287209062530666
12932764 1 18131071588225582883
13380535 21 18342748424607565635
13571099 52 18341044216059912592
13839132 238 17603878813764651154
14128692 85 13973692732181798848
14350558 41 12535338013262508693
14817 1 10765016574789856090
15775835 57 18335421274566415453
16945 1 17704081689439273186
170605 34 17894633647138861057
18186145 218 17916597556272542000
19837323 101 18116727398273896242
20361792 2 13254804559183273387
20653085 51 18043549380739352196
20820808 20 18410865334463710394
22802520 49 17632299011889063747
230 275 18261103037303260785
23419403 2 10857603095080393154
25 1 18340783580111580208
2748010 2 17487045923699201218
305870 269 17894346679168134258
528886 8 18410860979451268088
549884 4 17775564230163599169
8030462 33 17632576024521354499

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.05
1.58
1.34
1.61
0.45
0.14
-2.48
-2.19
-0.09
-0.2
-0.2
-0.22
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.282

>  <PUBCHEM_SHAPE_VOLUME>
143.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
