10400521
  -OEChem-05092421163D

 34 34  0     1  0  0  0  0  0999 V2000
    3.1643   -1.8005    0.4102 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7025   -0.1489   -0.8886 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    0.2020    1.2320 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -2.0793   -0.2543 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    2.1209   -0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215    1.5999    0.0812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081    0.5288   -0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5064    0.8658    0.4465 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2459    0.2548   -0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.0353   -0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525    1.3145   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -0.2149   -0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018    1.0781   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154   -0.3818    1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -1.2716   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8922   -0.4867    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1515   -3.3667    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1166    2.8207    0.7994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679   -0.3091   -1.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7622    1.3710   -1.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9124    1.5138    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946    2.3239   -0.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0414   -0.8844    1.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -1.0975    0.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5658   -0.1205    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -2.2568    0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4687    2.4706   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2299    1.8645    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142   -3.4053    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -4.0745    0.0280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4520   -3.6958   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    3.2216    0.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123    2.1754    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4121    3.6541    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  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 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10400521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
19
20
25
24
9
21
23
18
2
12
13
15
16
10
6
17
22
4
14
5
7
8
3
11
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.34
10 0.08
11 -0.15
12 -0.14
13 0.08
15 -0.15
16 1.16
17 0.28
18 0.28
2 -0.34
22 0.15
26 0.15
27 0.36
28 0.36
3 -0.34
4 -0.36
5 -0.36
6 -0.99
7 0.14
8 0.27
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
009EB30900000013

> <PUBCHEM_MMFF94_ENERGY>
51.574

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337950078353949950
12251169 10 18410572915725700009
12390115 104 17764879382772598152
12507560 14 18268987583799461090
12633257 1 18124000590804269120
13140716 1 18337385062568504720
13172582 1 18410007702393195927
13380535 21 18265619972930822380
13583140 156 16806143545521449501
13922767 16 18411981326050221685
14022347 108 18264215708015021834
14178342 30 18049150369922244240
14223421 5 17980198917585943291
14466204 15 18124026828401303369
14790565 3 18337967683604926572
15309172 13 18409729517720201551
15375462 189 18040709256184245786
15442244 35 18410572924368615975
16945 1 18409438181276864500
17804303 29 18409173203069077693
18186145 218 18272646831516438045
193761 8 18193273228709165214
19591789 44 18122065299414582150
20028762 73 18272372027363280703
20511035 2 18199744911343039220
20671657 1 18190473829203284189
21029758 27 18115313271944359932
21041028 32 17619345403494015307
21501502 16 18193271016922255516
21524375 3 18273495659315380749
21731228 192 18413111662863957555
22094290 62 18412545418206201545
23184049 59 18410572847153935763
2334 1 18048591813720009510
23402539 116 18200862968602773494
23419403 2 14865879145838236748
23558518 356 18117836839686887858
23559900 14 18413390939428965902
2748010 2 18192424393026935998
350125 39 18193843858090452831
7364860 26 18270961375081329476
74978 22 18340487862796443260
7832392 63 18339359764014167996
81228 2 17828196924431165239

> <PUBCHEM_SHAPE_MULTIPOLES>
331.89
6.7
2.86
0.94
2.7
1.02
0.13
-1.88
1.56
-0.15
0.26
0.08
-0.15
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.826

> <PUBCHEM_SHAPE_VOLUME>
193.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$