5363876
 OpenBabel05082101313D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -2.8824   -2.3030    0.0259 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3235   -0.5381    0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.4729    0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678    1.1822    0.6889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2816    0.1643   -0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1933    0.0517   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3946    2.4845    1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2616    2.1423   -1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8522   -1.0642   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3483   -1.1935   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    0.3353   -0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -2.3894   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340   -0.4758    0.3222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922   -0.2478    0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9097    0.3785   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    2.0816    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    0.9153    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501    0.3000   -1.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244   -0.1596    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775    2.0307    1.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    2.8605    0.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0346    3.3577    1.1887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061    2.4934   -1.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6929    1.4549   -2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9226    3.0140   -1.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    1.1508   -0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0763   -2.8187    0.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -2.3287   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7702   -3.1116   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -1.2423    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9536    0.1162   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3161   -0.0087   -2.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    1.4664   -1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363876

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.49
11 -0.15
12 0.14
13 -0.14
14 0.49
15 0.06
2 -0.57
26 0.15
3 0.14
30 0.15
5 -0.14
6 0.06
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0051D8A400000003

>  <PUBCHEM_MMFF94_ENERGY>
39.4427

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18272089456324890177
11132069 177 18412827962539955314
11578080 2 17680394979251866420
11680986 33 17761773266628693331
12173636 292 18054510205545189776
12403814 3 17968100785277724853
12423570 1 14317397146784418925
13024252 1 15647059235533714713
13027679 85 18342738546367466225
13140716 1 18340210794815134585
14614273 12 18263641771266056941
15375462 189 18260268563865062586
15669948 3 18410857698302248766
16945 1 18341060627114295081
17804303 29 18270406108660656027
17846911 113 18342736269507025281
19422 9 18186803586802260114
200 152 16877656864329078248
20510252 161 18272371962410237000
20871998 184 18201721772999126847
21029758 27 18117006670196166967
22802520 49 17559406751482326356
2297311 6 18272384083171904102
2306618 200 18262228911519745668
2334 1 18195809802229668497
23402539 116 18272358802530631063
23419403 2 17981575433409569741
23463225 33 18262235513232515770
23557571 272 18201736041096528286
23559900 14 18201160958477576558
23598291 2 17822013065294756982
23598294 1 18411700997755783498
2748010 2 18195234745032471645
350125 39 17763195639221286105
4175511 318 18041273279758145901
43471831 8 18337108964786139586
474 4 17170408565945113628
7364860 26 17623293079602286649
77492 1 17967538973627273822
81228 2 18410584997669274314
90316 7 18260824865336131920

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6
2.48
0.99
6.63
0.08
0.12
0.99
-0.2
-1.93
0.01
0.34
-0.47
-0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.533

>  <PUBCHEM_SHAPE_VOLUME>
173.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
