60157494
  -OEChem-04252412213D

 35 36  0     0  0  0  0  0  0999 V2000
    2.9347   -2.8958    1.4853 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5290    0.8464    0.2073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    2.9224    0.8816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    1.5491   -0.3221 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6676    1.2441    0.2825 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6094    3.3781   -0.2485 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7968    0.1104    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8873    1.2525    0.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657    0.2345   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -0.0315   -1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -0.8093    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360   -0.6996    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5022   -0.1305   -1.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1184   -1.0933   -1.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   -1.8710    0.7217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4877   -2.0130   -0.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -1.9987    0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0090   -1.4296   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793   -2.3638   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    2.0100   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    1.7885    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1120    2.1203   -0.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0340    1.5487    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9905    0.6774   -2.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001   -0.7105    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -0.4455    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.5876   -1.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950    2.2160   -0.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4887   -1.2043   -2.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987   -2.5875    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458   -2.8398   -0.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8158   -1.7141   -1.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737   -3.3753   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7492    3.8990   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    3.9107   -0.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 28  1  0  0  0  0
  5 20  2  3  0  0  0
  5 21  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157494

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.43
20 0.55
21 0.93
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.4
35 0.4
4 -0.55
5 -0.66
6 -0.85
7 -0.14
8 0.42
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 7 10 11 14 15 16 rings
6 9 12 13 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0395EE3600000001

> <PUBCHEM_MMFF94_ENERGY>
64.8893

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.572

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 18272928323794915439
11069576 57 17750795446490754746
11796584 16 18200880556356927796
12107183 9 18200049356591378569
12596602 18 17131836503208113443
12925494 130 10086273702390907371
13103583 49 17703806803258905977
13167823 11 18342460361187777277
13533116 47 18198904897934994801
13887833 79 16805317756496359783
13955234 65 17984702483007388265
1420 369 18202002135721433599
14251740 57 18131349734861023918
14251757 17 17967252031120558603
14480069 147 18260842500804048739
14576447 43 18409170996030945780
14767858 380 18262819444628621556
14848178 5 18342449335806164363
14931854 50 18259708882588053238
14950920 106 14476953476338815191
15188451 53 15769484422669641949
15342168 16 8430322346467376761
15342816 4 18339088082053528972
15352361 1 18411702071223131659
15537594 2 18338531754359318763
17349148 13 17775011206154061535
18222031 100 18202275905500500015
193927 3 18201445752746718732
20626108 58 18343015567109585072
20645477 70 18262519319949252305
21054139 6 18261399906371330950
21703447 108 18271232923940863281
235170 7 16950279611422658583
23559900 14 18334571395392093681
23596394 208 17894622673708364347
3004659 81 18333729113222906775
312425 83 16588022359951758823
314194 84 18342463676559482480
3459 39 10954031458584367766
34797466 226 16806449291959399189
351380 3 18272937124071563463
4017518 198 15740191933503868362
4259306 186 18408322202892214077
4283 87 18410849979782060299
44062 13 18337952277788902677
46194498 28 16589454065962083101
5104073 3 17988927751410195433
556388 4 18408601457133546922
6431902 208 18411703175014194815
7970288 3 18343021051836018230
88748 71 18410860962429654433
960060 61 17967534562416305732

> <PUBCHEM_SHAPE_MULTIPOLES>
398.21
13.89
3.38
1.21
7.18
1.15
0.15
-11.44
3.46
-2.02
-0.66
0.47
-0.52
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.459

> <PUBCHEM_SHAPE_VOLUME>
220.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$