4763
  -OEChem-09042101253D

 29 30  0     0  0  0  0  0  0999 V2000
    0.5748   -0.7675    2.3648 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5804   -0.5584   -2.4243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088    2.0226    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.6435    1.2016 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    0.7435   -1.1394 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257   -0.6356   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1297   -2.1663   -0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1643   -0.0646   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247   -0.2821    1.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -0.1696   -1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -2.7996   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    1.3134   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2575   -0.9212    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4938    1.1980    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    1.8435   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475   -0.3909    0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337    0.9915    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -2.5140   -1.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -2.5901    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -2.4907   -0.9435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0642   -2.5827    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -3.8896   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    0.9262    2.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    1.1006   -1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4965    1.9965   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124   -2.0025    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753    2.9198   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -1.0529    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    1.4042    0.0511 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>
0000129B00000001

> <PUBCHEM_MMFF94_ENERGY>
53.9097

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 17632297873976009325
10863032 1 18412265051383761814
10922049 32 18411422851457614288
10948715 1 18339080501030036712
11578080 2 16446146774341020822
12326174 3 16916495939822409743
12423570 1 14499845368415962278
12491281 212 18189056567510119832
13132413 78 17622163468933416490
13134695 92 16983749681527045115
14648413 74 18193840336422979083
14787075 74 17029379792216206403
14817 1 8463916077064642058
15557651 10 17559947882463891698
15775835 57 18187363263537109617
16945 1 18194683893511241277
18186145 218 17916886684590706764
20511035 2 17699825359663812399
21069387 34 11747500617723026401
21501502 16 18200591385341764691
21524375 3 18187363289538885536
23402539 116 18198053883776100652
23419403 2 12909503882016243814
23559900 14 18195799679218767531
25 1 16916798408482997897
2748010 2 18263090933442215607
305870 269 18409166606152343702
430814 3 18336534010588347856
7364860 26 18267304239992318591
81228 2 17122237955665860762

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
4.83
2.23
1.46
3.26
0.7
-0.03
-2.35
0.11
-1.21
-0.01
-0.85
0.23
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.288

> <PUBCHEM_SHAPE_VOLUME>
175.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$