6005821
 OpenBabel05082101313D

 42 42  0  0  0  0  0  0  0  0999 V2000
    1.6512   -2.5106    1.0839 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155   -1.3997   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    1.6812   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.1788   -1.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    1.9907   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -0.6478    0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0652    3.4850    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -1.2459    0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -0.8466    0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    3.7931    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588   -0.3319    0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3635    0.9096    0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -1.0906   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9796   -3.4546    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017   -1.9549   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6248    1.3998    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0571   -0.6005   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    0.6448   -0.2785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313    2.0666   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    2.2092   -1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4992    0.0162   -1.7480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1961   -0.1371   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    1.6461   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    1.4780    0.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0327    4.0496   -0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2237    3.8275    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840   -0.5886    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6173   -1.4227    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2300    3.4893    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141    3.2712    1.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    4.8675    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7181    1.5054    1.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858   -2.0626   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390   -4.4420    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3791   -3.4900   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004   -3.2979    0.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -2.9808   -0.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -1.3358    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -1.9723   -1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9481    2.3686    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7165   -1.1883   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4536    1.0263   -0.5421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  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  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6005821

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
12
37
19
34
14
7
28
35
3
36
39
10
33
31
5
4
2
21
20
11
15
32
24
23
29
17
16
27
22
8
30
13
26
25
6
9
18

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
11 0.03
12 -0.15
13 -0.15
14 0.28
15 0.28
16 -0.15
17 -0.15
18 -0.15
2 -0.56
28 0.15
32 0.15
33 0.15
4 0.14
40 0.15
41 0.15
42 0.15
6 -0.28
8 0.7
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
5 3 4 5 6 7 hydrophobe
6 11 12 13 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
005BA43D0000000C

>  <PUBCHEM_MMFF94_ENERGY>
48.8312

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.41

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 14571178246910494913
11370993 70 18122620823564669096
116883 192 17401767423923953647
12553582 1 18192149296019014059
12788726 201 17613724708785320594
13132413 78 18195533584108474229
13134695 92 18191301585422732343
13140716 1 18334862757151138635
14178000 22 17977093888201711496
14250199 8 18411704283569106477
14955137 171 17980233840065565947
15536298 74 18412545422564524389
16945 1 18335139739655432363
17980427 23 17845364458332025561
18186145 218 18040150713199481807
19765921 60 18127695039899116809
20671657 1 18411425011689248069
212916 134 17839727498635220936
21524375 3 18055637475567620988
2255824 54 18410855455875658915
23402539 116 18268429027983153878
23419403 2 17171198938210216742
23526113 38 16733559199603921171
23557571 272 17977951177123612094
23558518 356 17828201331083630290
23559900 14 18342450426643572171
23598291 2 18271816683374089565
2748010 2 17970929961586556667
305870 269 18264489657734373701
3071541 12 18410296929828190728
3091708 16 9649182641033011864
352729 6 17325777366303269389
474 4 18337665420737914337
532947 4 18339929311591328380
5895379 119 17200817505083116417
6992083 37 17766286375418782243
7364860 26 18411420622063755997
74978 22 18409172091189843787
7832392 63 18267306422125829441
81228 2 17250343795027191858
84936 182 18342459291498633057
9981440 41 18050844717203530064

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
7.14
4.19
1.03
4.72
1.24
0.05
2.29
0.44
-6.27
-0.81
-0.04
0
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
713.931

>  <PUBCHEM_SHAPE_VOLUME>
212.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
