174845
 OpenBabel05082101313D

 42 44  0  0  1  0  0  0  0  0999 V2000
   -1.9701   -1.8041    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.3552   -0.1896 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8957   -1.5191   -0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1051   -0.7666    0.6499 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000   -0.3868   -1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    0.5518    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.7318    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -2.0240    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3564   -0.5270    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7814    1.6411   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438    0.2517   -1.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    0.2155    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.5957   -1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    0.5569    1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    2.2567    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6008    1.3346   -0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -2.3097   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1379   -1.3391    1.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -0.7576   -2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    0.2412   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    1.4569    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496    0.6676    1.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -0.5768    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585   -0.7873   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373   -2.6885   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -2.5679    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612    2.3659   -0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5082    1.4526   -1.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1126   -0.3764   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    1.1987   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5866    1.1472    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256   -0.4043    2.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4373   -0.3226   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8938    1.2107   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0017    1.1463    1.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1252   -0.3652    0.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8206    2.4880    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963    1.6012    1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    3.1952    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    2.3206   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    1.5071   -0.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9210   -2.2948    0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  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 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
174845

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
42 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 15 hydrophobe
6 9 11 12 13 14 16 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0002AAFD0000000B

>  <PUBCHEM_MMFF94_ENERGY>
58.7576

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18261109651742891581
10922523 26 17822294539522316343
11031198 65 18131920351162075157
11543360 7 14835849542402016232
11640471 11 17917988390851948940
11715629 250 18334577974970436477
11769659 78 8862673390756683200
12173636 292 18343026601270666165
12932764 1 18186811270039797134
13134695 92 18192984920893277734
13380535 21 18336837466975668215
13571099 52 18261390083052910392
13581323 91 17240487983249127063
13705890 14 12391509785026290064
13922767 16 18261952934237875698
14115302 16 17203033093931933751
14178342 30 16225764137981585233
14614273 12 18190737729289422055
15219456 202 18187365423963233420
15295992 7 18042970861477138273
15653759 3 17240771635679213883
15775835 57 18409735087881230436
16945 1 18338517422254100238
17844478 74 17676782971990369177
1813 80 17628368065074348686
18186145 218 18342748446208801308
19049666 15 17460870687900609151
19765921 60 18059294378400733312
19786989 88 18412268332696519607
19868273 293 16200157556143263393
20281475 54 8430309152069425813
20525323 117 17823137993905831903
20645476 183 17275101734625649901
20715346 28 17749393637388067703
20871999 31 14692578761812509921
21486144 27 18333733502895832693
21501502 16 18410570725340241519
21524375 3 18124034791612820508
21639500 275 18342167869245509913
21947302 44 18409729543136486504
22096605 113 18410846677067903613
22854114 111 18335707134667688552
22892500 29 18335412414185936604
231179 274 18410298021124501828
23175994 123 18047756992411058958
23419403 2 15219994513911625530
23557571 272 17749121010228609761
23559900 14 17916596470426855980
25 1 18342746234168827008
2748010 2 18337121158398207198
296302 2 17560506331555473802
305870 269 18336262448665012824
3248919 1 17846782879713013663
3286 77 18188495649097321991
4047638 21 18409168783590018873
474 4 18342173409969840176
6049 1 17895485717242570813
69090 78 18260825978175506959
7364860 26 18341619174868701766
74978 22 18340491079658713831
77492 1 17560796589750639745
8030462 33 17131836451689428931
81228 2 17460614734068439059

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
6.14
1.95
1.26
1.91
0.1
0.13
2.85
-0.35
-1.66
-0.1
0.62
0.16
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
684.087

>  <PUBCHEM_SHAPE_VOLUME>
186.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
