16623
  -OEChem-05201316583D

 67 70  0     1  0  0  0  0  0999 V2000
    1.0543   -1.5301   -1.8477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663    1.2224    1.7959 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9111   -2.7840    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962   -0.4678   -0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6312    2.4384   -1.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    1.8349    0.0404 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4837    2.6431   -0.1322 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2091    0.3945   -0.3081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.1299    0.2544 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4252   -1.8072   -0.3081 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7307   -1.2585    0.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8242    0.2702   -0.0264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9269   -1.9545   -0.4938 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2343    0.3681   -0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1892    0.9151    0.4515 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5334    1.0432    0.3883 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1214   -3.2968   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   -3.4041   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9402   -1.9998   -0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0117   -1.3202    1.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3566    0.0574   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564   -1.4266    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2816    2.3480   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3256    1.0064    1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -1.8128    0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6837    2.9344   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4473    0.5529   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6517    2.0128   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -0.4173    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.7424   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4394    0.5112   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2527    1.7984   -0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7326    1.5157   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747   -1.6075   -1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7413   -1.4166    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384    0.3317   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6150    0.9100    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865    0.4990   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663    2.0468   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -3.6599    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7013   -3.9011   -0.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478   -3.9117   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8490   -4.0237    0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -1.9477   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8968   -3.0623   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2545   -2.3535    2.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8168   -0.6913    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -1.0656    2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815   -1.9696   -0.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3507   -1.6122    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532    2.3271   -1.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6018    3.0313    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3611    1.2088    2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7236    1.8197    2.4050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.0792    2.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286   -2.1627   -2.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6850    3.8977   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0282    3.1014    0.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770    1.7557    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2478   -0.0879   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    0.0725    1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031    0.1508   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7468   -0.1601    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6197    0.0046   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794    2.4568   -0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0519    2.3217    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4430    2.4475   -0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 56  1  0  0  0  0
  2 16  1  0  0  0  0
  2 59  1  0  0  0  0
  3 25  2  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5 28  2  0  0  0  0
  6 30  2  0  0  0  0
  7 33  1  0  0  0  0
  7 67  1  0  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  2  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 29  1  0  0  0  0
 26 28  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16623

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
13 0.34
15 0.14
16 0.28
2 -0.68
21 -0.28
22 0.14
25 0.45
26 0.06
27 -0.14
28 0.49
29 0.34
3 -0.57
30 0.66
31 0.06
32 0.06
33 0.66
4 -0.43
5 -0.57
56 0.4
59 0.4
6 -0.57
60 0.15
67 0.5
7 -0.65
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 33 anion
5 9 10 13 17 18 rings
6 11 12 15 19 21 22 rings
6 15 21 23 26 27 28 rings
6 9 10 11 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000040EF00000001

> <PUBCHEM_MMFF94_ENERGY>
94.6148

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.201

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18187367619013236465
10050765 1 18410292510692900438
10369192 42 18412262839317278109
10411042 1 17691124155750922207
10669705 176 18343306964082826110
10835480 77 18335699395880614669
10904742 90 18408602570310616258
10906281 52 17702389456067770499
11135609 187 18411416172920879137
11315181 36 18130511910995088825
11578080 2 17532633664757514181
12013929 112 18191048819399989940
12522641 68 18272649069416777646
12838862 33 18340755001927311056
13150687 139 18201725020495634406
13248334 5 18121779418234689370
13690498 29 17631442544446407495
13726171 33 18340212878232969777
13782708 43 12175323783235654781
13911987 19 17775002367390830583
14117953 113 18408887326400489220
14394314 77 18411987944532132280
14790565 3 18411982459916007843
14931854 50 17988931054957398768
15183329 4 18344146999509123320
15289351 153 18201438039966539568
15347591 1 18336826399262457539
15510800 12 11599713004706824820
1577012 14 18335134307101960818
15890870 6 18410854356490800660
15961568 22 18261110738301572237
19611394 137 17897740991521665307
20511986 3 18115017516528638919
20567600 254 18342455937345023604
20691028 202 18190461761373901852
21033648 144 18187075119182719791
21033650 10 14907910327658687267
21298829 104 18408605851138818036
23522609 53 17416130465589383377
23559900 14 17982732970262201439
2838139 119 18340485677080147820
4073 2 18186805768223985115
44802255 64 17845940740038365270
5104073 3 18115595842401761435
6327066 14 18411135840373560926
636775 72 18339923835540207256
99344 41 18408603660852956260
9961470 85 18055344993175923816

> <PUBCHEM_SHAPE_MULTIPOLES>
632.17
22.6
3.58
1.12
48.02
1.06
-0.32
-24.82
4.54
-0.99
0.51
-1.14
-0.07
0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1345.295

> <PUBCHEM_SHAPE_VOLUME>
346.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$