5113032
  -OEChem-09272321063D

 30 32  0     1  0  0  0  0  0999 V2000
    5.1303   -0.8609    0.5473 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5570    0.8964    1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715    1.3243   -0.5919 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2680    1.4676    0.1806 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4253    0.1679   -0.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9496    0.2066   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155   -1.2933   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1327   -0.8606   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -2.2448    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805   -2.2394    0.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -0.3677   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    1.0036   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    0.8751    0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514   -0.9535    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2852    1.8169   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978   -0.1510    0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    1.2129   -0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6895    0.6849   -1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -1.6635   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9948   -1.3505   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -2.8201   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665   -2.7447    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -3.2587    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3965   -1.9314    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5089    2.2501   -0.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -2.0177    0.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2216    2.8788   -0.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4088    1.8313   -0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7977    1.9719    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6731    1.4235   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 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
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5113032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
12 -0.15
13 0.57
14 -0.15
15 -0.15
16 0.18
17 -0.15
2 -0.57
25 0.27
26 0.15
27 0.15
28 0.15
29 0.37
3 0.03
30 0.37
4 -0.8
5 0.24
6 -0.33
8 -0.18
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 6 8 11 12 rings
6 11 12 14 15 16 17 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
004E04C800000001

> <PUBCHEM_MMFF94_ENERGY>
29.3958

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341885312000396326
10608611 8 18339637966194358476
10967382 1 18337389323049455254
11132069 177 18413105035428375560
12251169 10 18409731737817295496
12382932 28 18411704296047774584
12491281 212 18337680805257787048
12553582 1 18115577159299187570
12932764 1 17385991880407164510
13140716 1 18336264626044633440
13172582 1 18334298651624485701
13380535 76 18343023268149334311
13760787 5 17822010913246843598
14004511 7 18341894086744825098
14144814 61 18336543910435055172
14178342 30 18192418878542083522
14289901 80 17131826616625771206
14965852 173 18409728508133777246
15196674 1 18409164450368859462
15209294 21 18059010575578193528
15295992 7 17846779645586582481
15309172 13 18335140864767902883
15375462 189 17894904088924921858
15442244 35 18409445916718686244
15536298 74 18339637953826135388
15775835 57 18408606959107991661
16945 1 18334572404513800798
17804303 29 18410856568783586278
1813 80 17385727946567761390
18186145 218 18409727352887808156
19422 9 18335702801383271070
200 152 18128806616100700503
20281475 54 18261391182949582182
20510252 161 18199754824259582971
21267235 1 18336269028154574758
21501502 16 18336548342936263310
21524375 3 18272653407501550325
23184049 59 18334017155178401589
2334 1 18191869135375869798
23402539 116 18131059468408018727
23463225 33 18334853961305841214
23557571 272 15626214745681222699
23559900 14 18343580738351999254
2748010 2 18263359364307907758
335352 9 18337106766078654934
5104073 3 18336823186752579408
5706482 22 18343587322162415267
633830 44 16805321106760838980
69090 78 18409726262034666991
6992083 37 18333736840001142693
74978 22 18337955700508227924
8809292 202 18186517739485597098
9709674 26 18341615957664332574
9981440 41 17399228046417846008

> <PUBCHEM_SHAPE_MULTIPOLES>
335.89
7.72
2.1
0.87
4.43
0.52
-0.16
-0.47
-1.32
-0.76
-0.02
-0.43
-0.12
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.604

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$