4537
 OpenBabel05082101303D

 48 51  0  0  1  0  0  0  0  0999 V2000
    3.3681    1.9970    0.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5407    0.4964    0.9252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.3706   -0.5593 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3490   -0.9027   -0.1994 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2357   -1.2427   -1.2244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7019   -0.0679   -1.5997 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9511    0.6397    0.7570 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1785    1.5364   -0.8878 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379   -0.6691    1.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462    1.1711   -1.9539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387    0.3266    1.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827   -2.4874   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    0.1475   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    0.1277   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -2.2546    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3187   -0.8922    0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5618    1.4741   -0.6238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.2251    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -0.7942    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5184    1.7094    0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3172    0.4676    0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1030   -0.9281    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0382   -1.7608   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7729   -1.5053   -2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001   -0.3474   -2.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466    2.4088   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437    1.8647    0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -1.6114    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0574   -0.2366    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    2.0405   -2.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6620    0.9748   -2.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    1.2348    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -0.0853    2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0740   -3.3057   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0726   -2.8395   -1.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7361    1.0199   -1.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7412   -0.7252   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5458   -0.0340   -2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461   -2.4149    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4315   -3.0297    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    2.2860   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    1.5758   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    2.1803    0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -1.6415    0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.8136    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1925    2.5418    0.3101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9702    1.9615    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584   -1.5522    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 43  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  6  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  6  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  6  0  0  0
  7 11  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 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
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 22  3  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4537

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
18
12
30
41
19
48
53
56
16
11
14
36
22
25
21
20
52
13
37
49
42
4
1
26
34
17
23
51
54
40
15
29
44
50
28
9
6
32
7
46
33
31
2
43
8
24
27
39
38
55
10
47
5
35
45

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
14 -0.28
15 0.14
16 -0.28
17 0.14
18 -0.2
19 0.2
2 -0.57
20 0.06
21 0.45
22 -0.18
43 0.4
48 0.18
6 0.14
7 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 22 hydrophobe
5 3 4 7 9 11 rings
6 14 16 17 19 20 21 rings
6 3 4 5 6 8 10 rings
6 5 6 12 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
8

>  <PUBCHEM_CONFORMER_ID>
000011B90000000C

>  <PUBCHEM_MMFF94_ENERGY>
61.1047

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.811

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 14908179759071904205
10948715 1 17988924474560696103
11086676 242 17676203589165038956
11961588 58 12391209614109921362
12011746 2 17895743020301686247
12077114 3 17632290215896502146
121448 382 11815890193356547732
12202030 40 13623516987559943253
12236239 1 17748832921039238393
12251169 10 18186802478499912799
12363563 72 11169912784132678027
12553582 1 16588012533150695330
12633257 1 18343579659350019641
12670546 177 10015577315941101202
12714826 92 15647599099789961542
12788726 201 17687759641226103887
12892183 10 18262518220474138786
13103583 49 17095531656199251753
13134695 92 15913055261878755368
13140716 1 18263927802976189117
13224815 77 15140955175560716176
13464513 79 14057009325161513872
13544653 18 14129058084409580505
13965767 371 17755874008878665609
14251764 30 16516246215616850546
14341114 176 18040438784554992936
14787075 74 16238176804158006887
15209289 33 16950280681011751914
15238133 3 18271252625045156736
15295992 7 17560226033299510954
15309172 13 18409441475596031759
15375462 189 17022899055807265328
16945 1 18334858371783788183
17349148 13 18262238932453829583
17357779 13 12901543563765139899
1813 80 16226334707629456606
18186145 218 17131846355910342062
19862831 5 11600007652311145689
200 152 11097855164219587666
20261772 1 18113898264502903801
20775530 9 13769363966890858617
21304304 249 17967819327807944259
21330990 113 18191873327522647510
21524375 3 17704066300634943423
21731228 192 18342734117934320151
22112679 90 18041837445060802430
231179 274 16988563472425028409
23402539 116 11383826087136830938
23419403 2 17556303860896492916
23559900 14 18199489755904748358
23622692 88 18333448733441913591
25 1 17203610371674701523
2748010 2 17971748874637732951
2838139 119 16271635715958730905
296302 2 13038898954527443514
3737641 26 16879341208874586418
427121 178 18201450151104543931
4340502 62 18059587871460952427
465052 167 17531263776596407307
474 4 16128655258247551073
58807428 26 18408610249338218875
6442390 28 18130233739418220223
7097593 13 18187922940914861630
7226269 152 17275094008475428146
81228 2 17841421841621330911

>  <PUBCHEM_SHAPE_MULTIPOLES>
441.01
8.38
1.97
1.74
1.63
0.37
-0.23
-0.93
4.64
0.55
-0.34
-0.7
-0.14
-0.33

>  <PUBCHEM_SHAPE_SELFOVERLAP>
948.773

>  <PUBCHEM_SHAPE_VOLUME>
240

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
