11322274
 OpenBabel05082101313D

 43 44  0  0  1  0  0  0  0  0999 V2000
   -3.1813    1.5143   -0.3216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5769    0.7696   -0.2300 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6709   -0.2312    0.2540 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8188    0.1344   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195    1.0277    0.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -1.1992   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6053   -1.5076   -0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -2.1340   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3680    0.3312   -0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -1.9143   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050   -1.1149    0.3381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    1.2796   -1.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -0.5544    1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454    2.3819   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9496    1.3150    1.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0445    0.3810    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914   -0.4791    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990    1.6333    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.3123   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992   -2.2736   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0690   -2.6519   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1821   -2.9085    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2022    0.8784    0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5445    0.3532   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844   -2.8594    0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5810   -2.1733   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3129   -1.1690    1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3731   -1.5637    0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5946    0.6960   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2148    2.3143   -1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0497    1.2948   -2.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4952   -0.8325    2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.3085    2.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1481   -1.3971    2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    2.9923   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    2.9700   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867    2.2452   -1.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8396    1.8571    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0806    1.9315    1.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8776    0.3946    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2374   -1.4156    0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1657   -0.6627    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1220    0.0599    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  1  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11322274

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
16 0.45
17 0.06
2 0.14
3 0.06
4 -0.28
5 0.14
6 -0.28
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 5 14 15 hydrophobe
6 2 3 4 6 7 8 rings
6 4 5 6 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00ACC3A200000002

>  <PUBCHEM_MMFF94_ENERGY>
47.3839

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17841723915445432352
10608611 8 18408321068889264917
10863032 1 17988077919210890259
10967382 1 18411982464042092182
10980938 120 18341898497655204090
11578080 2 16194189303679695945
12011746 2 18409733924055869878
12251169 10 18410292536055443982
12423570 1 15593526574019314231
12696612 119 18410011052810506854
12716301 132 17461699728300552612
13140716 1 18269832167749053666
13172582 1 18341323414683097518
13538477 17 17275097366448834463
13581323 91 18114181942940242543
14178342 30 18124577937329829858
14648413 74 18260833734580637772
14787075 74 16408711001712089155
15219456 202 18335981982573197509
15309172 13 18343023272217538974
15501101 241 18409174285501121501
15775835 57 18271811280051809090
15881359 60 18043784650130903653
16945 1 18269011837437577094
17844478 74 18114465578180008261
18175812 5 18333734602544532551
18186145 218 17632576067428920345
200 152 18059846252113422645
20511035 2 18337399330328828614
21501502 16 18269831076732330446
21524375 3 18273217533928266927
22344851 262 18337110197704757079
22721475 48 18335707096202867476
22854114 111 18271809046558032587
23184049 59 18412266116461798191
2334 1 18197775720319590166
23419403 2 15896673384338162667
23463225 33 18409730672707584702
23493267 7 17458622255336223573
23559900 14 18333731295071574355
2748010 2 18051405180776789166
3286 77 18272365360860821497
350125 39 18198343064251278530
495365 180 18128514021369309529
53812653 166 18272366494943242682
63268167 104 18273218577620942810
69090 78 18341609335072343839
7364860 26 18202004339356219502
74978 22 17917711352781942978
77492 1 16845564288640685621
81228 2 17693638725472570271

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.68
2.19
1.26
2.13
0.08
0.31
-0.24
0.95
-1.01
-0.49
0.14
-0.3
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
711.815

>  <PUBCHEM_SHAPE_VOLUME>
196.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
