14434313
 OpenBabel05082101323D

 34 34  0  0  0  0  0  0  0  0999 V2000
    3.6130   -0.8437   -0.5829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    0.5640   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -0.8863   -1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    1.4155   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    0.6371   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -1.5033    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.7978    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293   -0.6372    0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3034   -0.1592   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344   -0.0705    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -0.6807    1.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1467    1.3664    0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8526    0.9832   -1.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -1.5375   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3276   -0.8770   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    1.5327   -1.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8831    2.4249   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    1.6899    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0531    0.2671    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -1.6474    0.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5875   -2.4979   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    1.4025    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1656    0.8190    1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1607   -0.6353   -0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7123   -1.0717    1.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -1.2228   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    0.1792   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279   -0.7605    2.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0657   -1.7014    1.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -0.0892    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    1.8286   -0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    1.3843    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5023    1.9928    0.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4464   -0.7994   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 34  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 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 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14434313

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
10
4
16
5
8
3
6
18
13
2
12
19
7
11
14
9
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
10 0.28
34 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 10 11 12 hydrophobe
6 2 3 4 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00DC40090000000A

>  <PUBCHEM_MMFF94_ENERGY>
18.5495

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18341617052732792909
124424 183 16415198932159783650
12897270 3 11314309468549356597
12932764 1 17967809423291183796
13024252 1 15140678069035237629
13296908 3 18334009488925444484
13764800 53 17632582655924570345
14144814 61 18335417963072582194
15775835 57 18187085026901936586
19422 9 18409738377979133982
200 152 13767924649912926416
20279233 1 16950550112662689710
20281407 28 17313103072684673467
20339313 130 17774731883330382436
20361792 2 16732984258001439759
20528008 55 18341609343535469997
20645464 45 17632303345679870679
20653085 51 12823302307779419249
20871998 184 18200880677127598271
20871999 31 10809915162791811369
22445834 79 18040714740551469107
22485316 2 17676202507144471147
23402539 116 18202561775146626301
3248919 1 18130210614955043620
369184 2 18260259746487094509
8030462 33 17313096428370234126

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
6.31
1.43
1.16
2.52
0.09
0.14
-0.32
1.27
-0.39
0.04
0
-0.17
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
462.998

>  <PUBCHEM_SHAPE_VOLUME>
147.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
