11460087
  -OEChem-04262421443D

 32 33  0     1  0  0  0  0  0999 V2000
   -4.8376    1.9447   -0.8319 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -1.2378    0.9641 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -3.5096   -1.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0929   -3.8525    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906   -1.0250    0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -1.5753   -0.0217 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2360    0.4352    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606    0.8725   -1.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8477    1.3633    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -3.0862   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.4960    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8970    2.2380   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839    2.7288    0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5087    3.1661   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -0.9981   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5503    0.7528    1.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486   -0.2418   -0.8667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6419    1.5091    0.6834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4909    1.0119   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -1.2157    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9079   -1.5566   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4579   -1.1800   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646    0.1595   -1.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    1.0358    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3050    2.5787   -2.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851    3.4513    1.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6154    4.2293   -0.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9864   -1.9767   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121    1.1392    1.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9030   -0.6429   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8214    2.4819    1.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5948   -4.4875   -1.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  2  0  0  0  0
  9 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11460087

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
8
20
24
17
7
27
21
4
18
14
12
10
23
9
16
13
25
2
22
5
11
6
26
19
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 0.66
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.18
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.5
4 -0.57
5 0.14
6 0.34
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 10 anion
6 11 15 16 17 18 19 rings
6 7 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00AEDDF700000001

> <PUBCHEM_MMFF94_ENERGY>
51.7047

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.513

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17832470635606898236
104564 63 16754387007650337330
10498660 4 17616252928224817244
10871710 139 16819409428040930540
11370993 70 18339069514266726061
11477941 20 16610281243076498460
11640471 11 17534888981975808584
12173636 292 18193832867590974125
12788726 201 17395003700851972818
14178000 15 17906729202831146927
14250199 8 18339080368023122669
15210252 30 17609514721791152980
17134986 127 18408887368837977908
17980427 23 17979033233450065115
18186145 218 18272376424707560825
21304303 282 17552312929713458748
21524375 3 18261390113149395074
22289505 5 17902784172454275005
2255824 54 18266178327396110123
22907989 373 17686630446936193445
23419403 2 16959915675852699682
23557571 272 17260759958662263408
23558518 356 18191010391057214210
23559900 14 18268136562364136435
23598291 2 17699294261356579019
238 59 18412269436471401067
2748010 2 18266469882486439344
3060560 45 18412540985973856758
350125 39 18264782123722403018
474 4 18335136462716587793
5262128 65 17130728212720431648
7364860 26 18198336269381063603
7808743 9 17830457545928984700
7832392 63 17909269083444872073
81228 2 17186169102486752882
84936 182 18413103948728199553
9981440 41 18265883838398922433

> <PUBCHEM_SHAPE_MULTIPOLES>
375.27
6.42
4.32
1.19
6.35
3.26
-0.05
-5.85
-2.09
-2.72
-0.45
-0.25
-0.31
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
789.304

> <PUBCHEM_SHAPE_VOLUME>
211

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$