23271676
  -OEChem-04252407133D

 44 43  0     1  0  0  0  0  0999 V2000
   -1.8981    1.6108    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511    1.3141   -1.4660 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4500   -1.2372   -0.4724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7646   -0.4183   -0.7665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.4153    0.2698 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5492    0.4275    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9952   -1.2017    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7994   -2.5064    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.7654   -1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.6541    0.7801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146    0.9683   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0206   -0.3740    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0001    0.9256   -0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658   -1.1136   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -0.7443    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208    2.8758   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647    0.2474   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -1.1410   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409   -0.1743    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -2.2612    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -2.2808    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309   -3.2822    0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319   -2.9620   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.9622   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -2.2733   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439   -2.5018   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9569    1.4104    1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.3272    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3705    2.2426   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    0.1479   -0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    1.5865    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475    1.5849   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390   -1.2895    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.2094    2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -0.6521    2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307   -0.1243   -0.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8702   -1.8285   -0.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754   -1.3493   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722    0.2460    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715   -0.7474    2.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4082   -1.4405    2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0318    3.3119    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    2.7415   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644    3.5497   -0.2424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23271676

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
12
4
23
51
47
22
46
40
39
26
15
37
43
31
6
45
19
49
8
3
32
20
53
9
17
13
11
24
55
44
57
38
14
10
56
7
34
2
50
52
16
35
18
33
54
41
58
48
27
28
29
5
21
42
25
36

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
16 0.28
2 -0.57
5 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
3 3 8 9 hydrophobe
3 7 14 15 hydrophobe
4 6 10 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
016318FC00000001

> <PUBCHEM_MMFF94_ENERGY>
61.5159

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.739

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17916865858125606882
13172582 1 18194131943143398187
13380535 76 18195235638122048597
13380536 237 18119798132386779191
13538477 17 18043807813306385350
13764800 53 18340492170612179217
14648413 74 18052545369718214822
14787075 74 16811815024213291258
15076042 46 18260821631388866306
15309172 13 18202009875257990082
15490181 7 18201424909444543294
15775835 57 18272376407543295002
15852999 172 17531513292442374199
15881359 60 18049976055804204973
16945 1 18411704326065352210
18186145 218 17203615886834572994
18981168 100 17203046270638435739
19010151 120 18198054979462558023
20510252 161 18342178907548922144
20511035 2 18053368921318278270
20525323 117 18334857199505512307
21296965 12 18272932708670882375
21501502 16 18264764372421783619
21524375 3 18123452908927016125
21947302 44 17980196383545000881
22112679 90 17765447816881447511
23388829 49 18263648531544496325
23419403 2 13204081506465991046
2748010 2 18200600181160461054
3250762 1 18194973937159041903
3286 77 16630251423504368730
5084963 1 18060139881415220026
5337951 7 17837498444487539893
5845 1 9475411975273582102
81228 2 18042140786243446385

> <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.95
2.59
1.49
2.01
0.87
0.11
1.13
1.18
-1.23
-0.33
-0.2
-0.44
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.303

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$