132317689
  -OEChem-06192423303D

 34 35  0     1  0  0  0  0  0999 V2000
    0.0007    3.6441   -0.4182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -1.1961   -1.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289    1.7020    0.6940 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.0258    0.2894 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -1.7216    0.3306 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -2.1456   -0.2209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5960    0.2598    0.5362 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5842    0.1271   -0.4353 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5788    1.4358   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8457   -0.4300    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564    2.4304   -0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4806    2.2851    1.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8602    0.0222   -0.7831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9210   -0.6820   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -1.0759   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3977   -2.6268    1.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -0.7054    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -1.2974    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418   -0.1453    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836   -0.7316   -1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.3569   -2.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781    1.7685   -1.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    0.4116    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    1.9486    1.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4496    3.3763    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0373    1.9580    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580    1.0024   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597   -1.1414   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -2.2821    2.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8133   -3.6346    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -2.6312    0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9648   -0.2370    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490   -1.3105    1.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3617   -1.7771   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317689

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
12
17
18
21
20
10
13
9
4
3
19
14
15
8
16
11
6
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.33
11 0.57
12 0.3
13 -0.15
14 0.62
15 0.14
16 0.26
17 -0.14
18 -0.3
2 -0.57
23 0.37
27 0.15
28 0.15
3 -0.66
32 0.15
33 0.15
34 0.15
4 -0.73
5 0.31
6 -0.71
7 0.48
8 0.3
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 4 donor
1 6 acceptor
5 3 7 8 9 11 rings
5 5 6 10 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
07E301F900000001

> <PUBCHEM_MMFF94_ENERGY>
27.2476

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18202560679561064538
11265709 11 18411141354631514305
12363563 72 18411425037438199862
12553582 1 18336848436559636038
13004483 165 18340474621517991994
13134695 92 17773018968610343689
15099037 37 18341607067429643574
15490181 7 17473834922061059165
16945 1 18193285095862319308
18186145 218 12685090397538394446
200 152 17531243925168147474
20600515 1 18342462572758110178
20671657 53 18335420217962119765
21296965 67 18412538846921900591
21452121 199 18125998506057296331
21452121 71 18336552706686722724
21650355 55 18410291368098847552
22112679 90 18195274202459657356
22224240 67 8574425483075828279
23175994 123 18409727391648151719
23402539 116 18340759364785525431
23419403 2 17914020266378209009
23526113 38 18043805605286883859
23557571 272 18200595779309774860
23559900 14 18337942468183416032
25 1 11746925474040771214
3086196 2 18272931592243161960
5283173 99 18114727257885106364
5902787 121 18261950876906654770
59755656 520 17767124198721000800
7364860 26 17978510059257278469
81228 2 18340780225494319200
9709674 26 17974000958056805307

> <PUBCHEM_SHAPE_MULTIPOLES>
338.77
6.91
3.17
1.24
8.32
1.94
0.19
-5.74
-0.35
-1.76
0.53
-0.27
0.27
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
705.97

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
