5282222
  -OEChem-04162414583D

 40 41  0     1  0  0  0  0  0999 V2000
    0.8934   -0.2907    1.6050 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9220   -0.1274   -1.2055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2097    1.3034    1.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949   -0.0680    0.1950 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7027   -1.1304    0.7606 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3475    1.2475   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695   -0.9118    0.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    1.4897    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7127    0.2648    0.1459 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2584   -2.5555    0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212   -0.5476   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975    1.2539   -1.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4513    2.3983    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6815   -0.2625   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182   -0.7133   -0.7646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7781   -1.5933   -1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0882   -0.3110   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2471    0.5540    0.9594 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -1.8175    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3607   -0.7376    2.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    1.8190    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2446    2.3146   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980    0.5320    0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -3.0880    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871   -2.6679    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -3.0615   -0.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452   -1.1839   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    0.3502   -2.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2731    1.3280   -2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    2.1161   -2.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    2.3506   -0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3606    2.3885    1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    3.3694   -0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2925    0.6367   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.3869    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357   -1.0762   -2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7600   -1.8690   -2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2559   -2.5237   -1.7332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0189   -0.5879   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800    0.4841    1.7435 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
  2  9  1  0  0  0  0
  2 34  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
12
10
11
6
13
8
2
3
14
9
1
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.3
10 0.09
11 -0.19
14 -0.15
15 -0.14
16 0.14
17 -0.14
18 0.5
2 -0.68
27 0.15
3 -0.57
34 0.4
35 0.15
39 0.15
4 0.09
40 0.06
5 -0.04
6 0.09
7 0.09
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
3 6 12 13 hydrophobe
7 1 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005099AE00000007

> <PUBCHEM_MMFF94_ENERGY>
49.7514

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18115035224135429475
10354089 29 18408893923443251601
10366900 7 17749391503211295417
10906281 52 18266187304600464748
10980938 120 18260537935645057586
11086676 242 18336823091873141897
11578080 2 17839135793596138905
11796584 16 16702312243347774790
12236239 1 18343864424292660939
12500047 106 16845569829454582919
13464514 151 18051700133424801532
13583140 156 18334013913553980275
15375462 189 18261948566124221569
1601671 61 18410013204372922132
16945 1 17895184545867626484
18186145 218 18260543480616479590
18785283 64 16661787645913897156
19078846 21 18341891875000438513
20233049 118 17418093213254377153
20645477 70 17750773516076212423
21041028 32 18118116974670439729
21503847 285 18412831299745745409
23402539 116 17703787037466163340
23557571 272 16056594387845778487
23559900 14 16487264274582477380
23598291 2 18200023083737754365
25 1 18114178665949053498
3060560 45 18189314918436085382
312423 11 18198625639092967271
474 4 18118680160831809453
6049 1 16226038990609257631
633830 44 18338239370197259980
7495541 125 15647058195877257668
77492 1 18271234014972578703
7832392 63 18343581875769395841
81228 2 16602618170683865587
84936 182 17912359037246982209
9981440 41 17047655921617199984

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
7.92
2.05
1.49
7.97
0.05
-0.49
-0.93
1.08
-0.64
0.18
0.53
0.14
-1.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
725.898

> <PUBCHEM_SHAPE_VOLUME>
204

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$