129051178
  -OEChem-06202408573D

 36 37  0     0  0  0  0  0  0999 V2000
    0.9532   -2.4260    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.2734    0.0183 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    0.5207    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    0.2138    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    0.2964   -1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936    1.0039    1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3770    1.0851   -1.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2010    0.7804    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    0.4084    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0794   -1.6956   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1368    0.1643    1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5836    1.3015   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -2.3195   -0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3713    0.8133    1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    1.9506   -0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7119    1.7064    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.5304   -0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798    1.5828    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3510   -0.8452    1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5078    0.4480    2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054   -0.7679   -1.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4820    0.5882   -2.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    0.7132    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    2.0727    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    2.1588   -1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    0.8492   -2.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    1.4126    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5452   -0.2606   -0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815   -0.5237    1.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006    1.4975   -1.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -1.7823   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0666    0.6244    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0838    2.6450   -1.7340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730    2.2118    0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -3.9807   -0.8584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565   -4.0950    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 17  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129051178

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.62
11 -0.15
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.3
2 -0.48
29 0.15
3 0.3
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 17 hydrophobe
6 3 4 5 6 7 8 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
07B12A2A00000001

> <PUBCHEM_MMFF94_ENERGY>
60.2217

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18194961833872591151
11725454 13 16770657890414722672
12138202 97 18131353046275398230
121448 382 18199445784251163143
12251169 10 16950286186870083728
12500047 106 18341891913913366556
12532896 13 18343300366369818943
13140716 1 17907016536560357827
13681431 1 17476644174386389831
14178000 22 18339067229280444244
14648413 74 17685775718648738093
15219456 202 18042975263760334329
15309172 13 18410579461519941025
15375462 478 17022905648519040692
15775835 57 18411135822745435080
15906896 17 18115029717934719051
16752209 62 18267009742648737006
16945 1 18339641264834619847
17357779 13 17699555150650440559
18186145 218 17988649566589344824
20261772 1 18263939889251654155
204376 136 18411699872405701889
20510252 161 18054219114315558098
20600515 1 17182744080552683418
20645477 56 18410858802240952796
20711985 344 18122344846135372254
21524375 3 18334296452696221209
22079108 93 17918002689362404825
22112679 90 17903373837030287719
23419403 2 16897441420488107474
23557571 272 18057328503582809496
23558518 356 18047748484254594224
23559900 14 17315648296153455091
23598291 2 17823419478015790116
25 1 17846224310631535024
2748010 2 18190470354790337247
276578 36 18339928121326055872
3729539 64 17835832727970668086
458136 41 18197797513368635491
495365 180 18050834534316177021
5845 1 17125345162809696815
633830 44 17703236104889544417
7364860 26 17979635637041456903
7615 1 17824813671523606684
77492 1 17677324052117940852
81228 2 18051129490794231755
84936 182 17913485736175705033
88987 49 18339642360256989292
9862522 239 17968642844336015564
9925002 15 17974583694987473693

> <PUBCHEM_SHAPE_MULTIPOLES>
339
6.47
2.88
1.3
2.87
3.46
-0.07
-4.6
-0.58
-2.34
0.59
0.38
-0.38
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.976

> <PUBCHEM_SHAPE_VOLUME>
190.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
