10323
  -OEChem-09272321003D

 29 30  0     0  0  0  0  0  0999 V2000
   -3.4802   -2.4256   -0.2513 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6884    2.0722    0.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -0.0395    0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107    0.4495    0.0694 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6909   -0.8593   -0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -0.1196   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8331   -1.1151   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2442    1.2160    0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.2535    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1858   -0.7748   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    1.5561    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4447   -0.4529   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    0.5609    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058    0.8524    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    1.0075   -0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -1.0369    0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4491    0.4042   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -1.5487    0.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    2.0149    0.1988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9530   -1.5397   -0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8948    2.5960    0.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -1.5208   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6209    0.8259    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0774    2.0242   -0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602   -1.6528    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603   -1.0402   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3141    0.9390   -0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470   -2.5575    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858   -2.9669   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 26  1  0  0  0  0
  4 12  2  3  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10323

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
5
8
3
6
7
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.53
10 -0.15
11 -0.15
12 0.3
13 -0.15
14 0.54
15 -0.15
16 -0.15
17 0.16
18 0.16
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.06
23 0.15
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
29 0.45
3 -0.37
4 -0.51
5 -0.62
6 0.09
7 0.08
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
6 5 9 15 16 17 18 rings
6 6 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
0000285300000001

> <PUBCHEM_MMFF94_ENERGY>
50.3991

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.526

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18336266833399523060
11315181 36 17632579357495221073
11405975 8 18271807960195258897
12107183 9 17688588260417299393
12236239 1 18334577936167985712
12516196 113 18131348609690472872
13073987 5 18409729560263666952
13167823 11 18408884057307461763
13533116 47 14117529696935184796
14251731 8 18413107243036388437
14341114 176 18410579504432586729
15183329 4 18408885109553038473
15196674 1 18410292523312953922
15242433 33 18408042909685134054
15250474 111 18337094744128570330
15788980 27 18408325488241515115
17492 89 18120655992307292595
17834072 33 18408887351826744764
17844677 252 18411989078149809873
17857418 61 18411414016335580390
19489759 90 16988844952123825009
200 152 18202001032020398593
20645477 70 18335421223617859306
21065198 57 18340766052292204873
21267235 1 18409454713196895323
220451 1 18410018731895572770
22950370 63 18334858307628290748
23402539 116 18201996625716496237
23536379 177 18408041788514027696
23559900 14 18342167925465278449
239999 70 18273501182938664134
26918003 58 17989487420108406395
29717793 49 18201726128776128724
300161 21 18335133202551469568
3004659 81 18334014961304733578
3545911 37 18413390925879477297
4073 2 17968664925184786594
4214541 1 18411136935511203745
42788 4 18409167705495205309
465052 167 18272655653790740374
5104073 3 18413107285722266209
542803 24 17822012012225805597
559249 180 18411696548238288219
57483677 66 18408885139686524234
58051976 100 18411416250092990983
59755656 520 17167582687848742571
6327066 14 17827068516939428805
77779 3 18409730689929710241
960060 61 18114189635738320958
9971528 1 18040996267411094556

> <PUBCHEM_SHAPE_MULTIPOLES>
343.75
15.18
1.77
0.65
2.25
0.26
0
1.56
0.77
-0.61
-0.03
0.16
0.01
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
739.221

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$