39965
  -OEChem-04242405523D

 38 39  0     0  0  0  0  0  0999 V2000
    0.6134    1.9698    0.0498 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -2.6297   -0.0480 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376   -0.3466   -0.0075 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5054    1.0081    0.0255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7402   -1.3407   -0.0264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577   -0.0545    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.5290   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898    0.0968   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.0462    1.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0104   -0.0371   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092   -0.0860    1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255    0.5350    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981    0.9622    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3762   -1.5015   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2853   -0.1572   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1735    2.3096    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4027    0.0285   -1.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4241   -0.2738    1.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1153   -1.5973   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2512    1.1594   -1.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -0.3918   -2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0835   -0.4785    2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    1.1035    1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4266    0.4763   -2.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2832   -1.0956   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2827   -1.1472    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4243    0.3935    2.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7075    0.3618    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4753    1.6215    0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    2.3366    0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    2.4424   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    3.1311    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7621    0.3527   -2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    0.7481   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -0.9501   -1.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3189    0.3569    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8308   -0.0318    2.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338   -1.3215    1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  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
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  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
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
39965

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
13 0.69
14 0.84
15 0.56
16 0.3
17 0.37
18 0.37
2 -0.57
3 -0.42
4 -0.42
5 -0.66
6 -0.79
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 5 donor
6 3 4 5 13 14 15 rings
6 7 8 9 10 11 12 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>
1

> <PUBCHEM_CONFORMER_ID>
00009C1D00000001

> <PUBCHEM_MMFF94_ENERGY>
48.1735

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343299283942874303
11543360 7 15554158250891282447
12119455 92 13984659282616184024
12236239 1 17675924300943697810
12403814 3 17458057184038132543
13140716 1 18266743674141242915
13538477 17 18041278871963930890
13583140 156 16733273433775585353
13675066 3 17821721749935976498
13760787 19 17022902367475074539
13862211 1 18410851088279170595
14790565 3 18339659883618795977
14911166 2 18411416232934084527
14993402 34 18334858324734228980
15042514 8 18337394962384518411
15209294 21 17774449282903390321
15309172 13 18411141341978961571
15848702 151 16917069966522646941
16752209 62 18409725132120839885
16945 1 18411418410519478471
17846911 113 18412259540914321346
18186145 218 17561081380252296482
19026448 4 15913327996380766739
19026448 5 16081088182011958487
200 152 15936408948602588056
20028762 73 17985555696089863383
20233049 118 18260265261125018932
20510252 161 18272654506586332816
20645476 183 17604154834143750550
21029758 11 18272928340895416273
21029758 27 18187370956023957805
21501502 16 18123185697858091531
23048698 100 17022902346110799680
2334 1 17978790443639233007
23366157 5 17753898211862946274
23402539 116 18342165683212417814
23557571 272 18201726128744928140
23559900 14 18271534173758504382
2748010 2 18123191195490103071
3286 77 16702024145552312614
4072396 5 18262220137122781331
43471831 8 18336263418874551826
465052 167 17895770598519023563
474 4 13757203342902837258
4990 188 17489590047714234134
537710 114 18333733519970245668
69090 78 17561358500095421358
7495541 125 17458919252799430793
77492 1 17748544844877037762
8272917 22 16516238531476888458

> <PUBCHEM_SHAPE_MULTIPOLES>
338.77
8.66
1.75
1.16
0.24
0.01
0.01
0.58
0
0.8
-0.01
-0.43
-0.02
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.984

> <PUBCHEM_SHAPE_VOLUME>
192.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$