54716523
  -OEChem-04192421163D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.4327   -2.3414   -0.3869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.3541   -0.2555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8098   -0.2472   -1.6998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    1.6246   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -0.3684    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.5328    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3578   -0.7785   -0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9442    0.0237   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0847   -1.0104   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4482    1.4332   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.7381    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.8529   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3894   -0.2040   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325    2.9875    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1090   -0.3374    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.6335    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6174   -0.3061    1.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140   -0.6142    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    1.7336    0.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9298   -2.8826   -0.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1384    3.1965   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9167    3.0989    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6277    3.7256    0.0592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1710   -0.1592    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172   -2.4745    0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905    0.4244    2.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5672   -0.0193    1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280   -1.2920    2.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8358   -1.5654    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9484   -0.6607   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1387    0.1986    1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.4053   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54716523

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 0.62
14 0.3
15 -0.15
16 -0.15
17 0.3
18 0.3
19 0.15
2 -0.57
20 0.15
24 0.15
25 0.15
3 -0.57
32 0.45
4 -0.48
5 -0.66
6 0.12
7 0.03
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
6 4 6 7 8 9 10 rings
6 6 7 11 12 15 16 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_CONFORMER_ID>
0342E86B00000002

> <PUBCHEM_MMFF94_ENERGY>
58.9843

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18335704910064468284
10967382 1 18339074999351003948
11132069 177 18130213896378791814
11471102 20 18410288137924426573
11471102 22 18335714865814484945
12032990 46 18337674118384246598
12236239 1 17704070724968080031
12251169 10 18343025518601401459
12553582 1 18412822499763554574
13140716 1 18122901203572191008
13172582 1 18343023310782437470
13221675 6 18411417323850665086
14787075 74 17895765126493376250
14790565 3 18339095885688170540
15196674 1 18338515240468521764
15209294 21 17632580422515163904
15309172 13 18343301452848981535
15375462 478 18060427906470030977
15653759 3 17675924304700750859
16945 1 18411132580372161220
17844478 74 18187650180289625102
1813 80 18129117657658267326
193761 8 17834388300161002118
200 152 18201429286390706015
20028762 73 18129384972334876095
20510252 161 18200307715626418000
20645477 70 18262506121841422645
21029758 27 18334019384746534828
21041028 32 18341057323910281561
21061003 4 18335147474954543609
21267235 1 18410862027824611166
22112679 90 17345750918919908445
23184049 59 18343023297871213763
2334 1 17690273137844355028
23402539 116 18271792494070844894
23463225 33 18410572847438785452
23493267 7 17385992928221130485
23559900 14 17022621996151964930
2748010 2 18267858377026237636
3286 77 18261961838069129059
5104073 3 18195518204653352090
7364860 26 18268708475719235936
77492 1 17704074044724416805
81228 2 17904762181051285512
8809292 202 17902234416698246490

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
6.76
2.4
1.02
1.81
1.34
-0.18
-2.31
-1.28
-1.34
0.11
1.07
-0.13
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
734.154

> <PUBCHEM_SHAPE_VOLUME>
190.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$