85822756
  -OEChem-04242409553D

 45 47  0     0  0  0  0  0  0999 V2000
    0.6483   -0.0634   -0.0588 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050    0.0467   -1.4231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    2.0676   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946   -1.1827   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.5954    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.7108    1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199    0.0174   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -2.2849   -1.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365    2.2071    1.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542   -1.9719    1.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2299   -0.9645   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    2.2955   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.0382    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410    0.8620   -1.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -3.1689   -1.8368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    3.5189    1.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -2.4841    2.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2150   -1.8486   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1768    3.6073   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -0.4738    2.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645   -2.9507   -1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1020    4.2190    0.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -1.7351    3.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749    0.7033   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1595   -0.2707   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0508   -1.0681   -1.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -0.5170   -2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5091   -2.4901   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    1.6805    2.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8514   -2.5761    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -0.1165    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.8269   -1.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5462    1.0194    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556   -4.0309   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5320    3.9925    2.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4181   -3.4653    3.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -1.6803   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    4.1520   -1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8004    0.1089    3.4126 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -3.6403   -1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    5.2397    0.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458   -2.1337    4.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710    1.2422   -0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    1.4271   -2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8414   -1.7757   -1.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 15  1  0  0  0  0
  8 28  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 18  2  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 32  1  0  0  0  0
 13 20  2  0  0  0  0
 13 33  1  0  0  0  0
 15 21  2  0  0  0  0
 15 34  1  0  0  0  0
 16 22  2  0  0  0  0
 16 35  1  0  0  0  0
 17 23  2  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  3  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85822756

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 0.52
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.72
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.48
25 -0.2
26 -0.18
27 0.06
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
42 0.15
45 0.18
5 -0.14
6 -0.14
7 -0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 26 hydrophobe
1 3 acceptor
6 4 8 11 15 18 21 rings
6 5 9 12 16 19 22 rings
6 6 10 13 17 20 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
051D8D2400000001

> <PUBCHEM_MMFF94_ENERGY>
57.0325

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18125722292447490452
11443803 9 17474910661203568593
11578080 2 17535224251117240973
12597179 24 18118113912448564685
12788726 201 17688880735380429848
13009979 54 17060063597014294767
13149001 5 18186811270087062138
133893 2 18059030478551588388
13911987 19 18338537278410357966
15420108 30 15810909927394615185
15775530 1 18043830864000172144
17876694 64 16702304516173841131
17909252 39 18343015618896989253
18915476 22 18268718392450121091
19319366 153 16957603226911458873
20600515 1 17478850976255041433
20775438 99 18119227701012655591
22182313 1 17605569936121479387
22907989 373 17539170209935251414
23419403 2 18117302391162491801
23526113 38 18261395503333247532
23559900 14 18129359546443832405
238 59 18339644550220863941
239999 70 18262779853371894103
266924 78 18057055811138693558
3552219 110 16988561269650696050
376196 1 17830421197847391405
469060 322 17915186715203032262
497634 4 16342571723060147694
70251023 43 18341045234241526853
81228 2 17832722175320945292
9981440 41 17909250722270531328

> <PUBCHEM_SHAPE_MULTIPOLES>
527.18
7.37
4.71
3.16
10.3
3.57
-2.97
-3.45
6.54
-6.49
-0.04
2.88
-2
2.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1108.457

> <PUBCHEM_SHAPE_VOLUME>
292.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
