4763
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
    0.6219   -1.2156    2.1195 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6083   -0.2287   -2.5714 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.5479    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1486    0.1911    1.1590 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437    0.6712   -1.1344 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -0.6533   -0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153   -2.1297   -0.5197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    0.0691   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0188   -0.6061    1.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119   -0.0723   -1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8349   -2.7689    0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699   -0.4127   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1040    1.2100    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7468    0.8563    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3847    0.2575   -0.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3188    1.8801    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4591    1.4039    0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -2.6719   -0.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734   -2.2969   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1885   -3.2787    1.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5277   -2.1316    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -3.5711    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.2737    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    1.1085   -1.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -1.2684   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349    1.6238    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2711   -0.1066   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    2.7760    1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4041    1.9277    0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4763

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.57
12 -0.15
13 -0.15
14 0.69
15 -0.15
16 -0.15
17 -0.15
2 -0.57
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
4 -0.49
5 -0.49
6 0.27
8 -0.14
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 9 10 14 rings
6 8 12 13 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0000129B00000004

>  <PUBCHEM_MMFF94_ENERGY>
62.2825

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18342455945771486398
10948715 1 18341892991454448020
11471102 22 16008743602406703036
11640471 11 18260825999238919469
12138202 97 18130508651230819278
12326174 3 17243034349142221123
12423570 1 9387671943534962098
12491281 212 18336551602816479888
13299463 15 16415487046828957868
13538477 17 18263906895133544594
13764800 53 18339374040680541563
14617773 55 16954236925654118394
14817 1 12454023965637434071
15775835 57 18260264157170866896
16945 1 18199185264087521416
18534176 82 18129670840613444462
19837323 101 18270691959824055811
21524375 3 18201432558575627672
21947302 44 17916877832752852148
22344851 262 16878492544463293343
22802520 49 17702407098786003423
23402539 116 18201428229095586797
23419403 2 16911493256479305839
23557571 272 17984152718581803638
23559900 14 18202001062881904136
305870 269 18336830766789529333
430814 3 18335412461372522010
4340502 62 17967541147466340361
568465 68 14707204418156033032
7364860 26 17983298118974439159
81228 2 17976283513988703683

>  <PUBCHEM_SHAPE_MULTIPOLES>
322.28
4.64
2.13
1.61
0.64
1.04
-0.32
-3.34
-0.11
0.34
0.58
-0.66
0.36
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
699.634

>  <PUBCHEM_SHAPE_VOLUME>
174.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
