68381
  -OEChem-04182416403D

 26 26  0     0  0  0  0  0  0999 V2000
    0.2674    2.0341    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8189   -0.1661   -0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    0.0163    0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2178    0.8363    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9540   -0.0284   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.8979    1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7010   -0.8186   -1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3263    0.8040   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    0.1127   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544   -1.2581   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188    0.7535    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237   -1.3877   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3592    0.7204    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221    1.5020   -0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961    1.4896    0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9327   -0.6471   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166   -0.6783    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.3379    2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404   -1.3402    1.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -1.7275    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6316   -0.1881   -2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9534   -1.6135   -1.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -1.2949   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1427   -2.0708   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.7865    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946   -2.2343   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68381

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
16
14
22
6
21
7
19
8
23
15
4
24
13
17
2
20
3
10
5
9
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 -0.15
11 -0.01
12 -0.01
2 -0.28
24 0.15
25 0.15
26 0.15
5 0.06
8 0.6
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00010B1D00000001

> <PUBCHEM_MMFF94_ENERGY>
11.8523

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272653449907832950
11543360 7 15719687531561238110
11769659 78 18272081691187484031
12032990 46 18408892810540319426
12932764 1 17917990589954332209
13296908 3 18410292475867775685
13705890 14 17530688722897670386
14144814 61 18272370879973041459
14251717 144 18412257367560701382
14252887 29 18130797741332303446
14325111 11 18410856533907038977
15375462 189 18202003243786163803
15477762 27 18410571833568047301
15501101 241 18343298184653175904
15757776 16 18408315571383769514
18186145 218 17167865248660959009
19107657 46 18407763642248111419
200 152 18130497600812502119
20201158 50 18260550013040463531
20279233 1 17967531281224958083
20281407 28 18343862199557682217
20281475 54 18334864934762678947
20645477 70 18340480076179426727
20871998 22 18128545872878146038
21501925 9 18409439272425391512
22485316 2 18342170055547088581
23402539 116 17895188862330903444
23402655 69 18410853226845648293
23557571 272 16660644080975007181
581208 293 18412538838548237296

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.55
1.46
0.87
1.84
0.22
0
-2.51
0.11
-0.49
-0.02
0.99
-0.24
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.738

> <PUBCHEM_SHAPE_VOLUME>
140.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$