14756407
  -OEChem-12262200383D

 47 46  0     1  0  0  0  0  0999 V2000
   -5.1920   -1.3894    1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2955    1.7487   -0.9541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -0.6457   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.2435    0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855   -0.4251    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.4148   -0.5344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7756   -0.8601   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4768   -0.0440    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1194   -0.5837   -0.1544 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7972   -0.1840   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3499    0.8934    0.2316 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9910    0.1561    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3390    0.0548   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    1.1355    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5259    0.4658    0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8398    0.3359   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1316   -1.7035   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -0.0727   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1498    0.8018    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321   -0.8550    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6022   -0.9696    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546    0.6408    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3850   -1.4543   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    0.2155   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6854   -1.9365   -1.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7348   -0.3582   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4918   -0.6906    1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661    0.9880    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9302   -0.9146   -0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9024   -1.2096   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912    0.4801   -1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    1.2153    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    1.1755    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978   -0.5136    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3152    0.6891   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4813   -0.9762   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7876    2.1933    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7082    0.5633    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5261    0.8394    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4006    1.5025    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5612   -0.1621    1.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1002   -2.3182    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4644    2.7181   -0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3595    1.7283   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0084   -0.6975   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8467    0.9758   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6757    0.6343    0.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2 11  1  0  0  0  0
  2 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14756407

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
20
15
24
31
25
2
23
30
3
26
7
10
12
33
27
19
36
38
16
37
8
32
22
35
11
17
4
29
14
13
9
21
6
18
34
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
11 0.27
2 -0.99
42 0.4
43 0.36
44 0.36
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 16 hydrophobe
1 2 cation
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00E12A3700000001

> <PUBCHEM_MMFF94_ENERGY>
0.7554

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 8357997575863798368
10968037 39 16630527349156596566
11315181 36 17676205797437624887
12091667 2 18343300388023983951
125118 31 18202281433888899040
13288520 33 9439400234049402095
13533116 47 18113889426499738322
13964095 4 17632859728723215614
1420 363 13334737916366836954
14251764 18 16660363688904859766
14251764 46 17167861967611828603
14428016 248 17749396984112227252
14729087 3 17988922262615797464
14933364 13 18409729565144157388
15048467 5 18202845443764902668
15183329 4 16200433555063110458
155225 1 17988646247608592041
15716309 27 14417855843147692827
17093844 174 18413105082889501699
17834076 25 18113335323825258214
20281389 69 18410571773306909080
20621476 66 18413109480925450278
20621476 8 17917996071033968694
21150785 3 14405180673050132109
21304253 13 18343581863080426432
220451 1 17894343393813792338
22224240 67 14923942371586285976
22896161 15 11963392947040963070
23035841 295 16515401880922819730
23402539 116 17988918989913859207
23521765 1 18413388752947824414
23559900 14 15985095349429992594
246663 6 12685095873574113320
28498 318 17203333295962918182
33532 11 8141819287738857216
33684 2 15482673481084288926
4463277 17 18273494589768349056
57583515 80 14620797115180993838
59567204 34 17846502487453749513
59682541 35 14779554508726841580
8209 1 15195569013845994726

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
25.41
1.14
0.91
32.06
0.19
0
7.81
1.92
-2.13
-0.05
-0.9
0.05
0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.635

> <PUBCHEM_SHAPE_VOLUME>
205

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$