16226475
  -OEChem-06042102493D

 40 39  0     1  0  0  0  0  0999 V2000
   -0.0264   -0.1634   -0.2144 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    0.0233    1.7041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7279   -3.4646    0.0417 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.2406   -2.3653   -1.2968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1271    1.9968   -0.1864 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3161    0.5249   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204   -0.1862    0.5744 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1483    2.5183    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424    2.7064   -0.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824    2.3868   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5677   -1.6283    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -0.0543    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974   -0.0466   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -2.5733   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.0965    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026    0.0629   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1445    0.1663   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032    0.3138    0.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3196    0.2154   -1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571    0.3103    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0087    2.0815    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.2808    1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    3.6080    1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    2.3565   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1988    2.4456   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0762    3.7866   -0.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510    1.8318   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147    3.4598   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    2.2227   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4289   -1.6234    1.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -2.0818    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    0.7888   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733   -0.9871   -1.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6642    1.0367    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603   -0.7131    0.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7727   -0.8690   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7053    0.8894   -1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2867   -0.6664    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9600    0.1419   -0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2200    1.1021    0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
16226475

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.66
13 0.06
14 0.91
2 -0.57
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00F798AB00000001

> <PUBCHEM_MMFF94_ENERGY>
36.3899

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18410585006823639746
12500047 106 18340203003881362414
12788726 201 18334565871985192571
14251751 93 18411984663487808518
14508225 48 18267011954846486605
14817 1 12209777357943292393
15669948 3 18334006181890232514
1741750 31 18340489946119475416
17539 30 18340196505395708727
20645476 183 18262232218712927389
20645477 56 18411707556223552784
20645477 70 16916513537110303486
20711985 344 18338502144997536243
20871999 31 18342164558063095373
21339142 51 18272934925338549208
21426921 1 18409731794026384230
21524375 3 18117554020569900089
22224240 67 18270694056681051297
22959321 105 18271533078452042698
2306618 200 18202012044184748562
23402539 116 18412259549826016127
23419403 2 17273118318928765091
23557571 272 18343024415063799348
23598288 3 18115045080889895983
4175511 318 18342181050937673132
559249 180 18264485097281101650
573450 72 18260537923583062938
58051976 100 18413393150677915470
59755656 520 18198633141847166201
6049 1 17987793146137166208
7364860 26 17331383282768126377
81228 2 18338786927283375987

> <PUBCHEM_SHAPE_MULTIPOLES>
321.39
8.28
3.43
1.16
18.13
1.5
-0.2
-2.16
1.21
-6.02
0.6
-0.31
-0.18
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
608.814

> <PUBCHEM_SHAPE_VOLUME>
199.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
