122850
  -OEChem-04262413263D

 33 35  0     1  0  0  0  0  0999 V2000
    0.0871   -0.9046   -0.0465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955    2.6382    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7905    2.8291   -0.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    1.7534   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -2.9879    0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1509   -0.8501   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.2472    0.4131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2104    1.5079   -0.3407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1142   -0.0468    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    1.7205   -0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    0.4923   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4474   -0.7491   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822    0.5690   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -1.9192   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -0.1217    1.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6259   -0.2404   -1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.6041    0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6012   -1.8458    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3117   -0.3916    1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9835   -0.5102   -1.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264   -0.5860   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4395    0.3682    1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    1.4364   -1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7108   -2.8862   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678    0.0276    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839   -0.1966   -1.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    3.4015   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3225   -0.5524    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9577   -0.4480    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.6632   -2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5356    2.4984   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -3.7532    0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -0.8659    0.5840 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  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  5 32  1  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 28  1  0  0  0  0
 19 21  2  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122850

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 0.42
11 0.09
12 0.08
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.08
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.42
8 0.34
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 10 11 12 rings
6 11 12 13 14 17 18 rings
6 9 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
282

> <PUBCHEM_CONFORMER_ID>
0001DFE200000001

> <PUBCHEM_MMFF94_ENERGY>
57.7432

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18266177228380283062
10622 236 17915714622682375303
10967382 1 18410294752738577632
11471102 20 18408604798597010436
11796584 16 17095240328282708227
12107183 9 17983306919678836417
12236239 1 17846501461145656915
12363563 72 18263370208989722522
12553582 1 18412827967125241950
12670546 56 17775004604810413697
13134695 92 18410854373507139621
13140716 1 18051410966266801744
13533116 47 18271806852230846419
13544653 18 18335425633868355077
13862211 1 18410011001614238730
14386348 63 17821449084179795971
14576447 43 18128526249088311175
14790565 3 17904772424759783476
15196674 1 18410292471583624181
15375462 189 18131351920693370736
15848702 151 18413392012369183119
16945 1 18410295847876272736
17349148 13 17489867159415524927
17357779 13 18187355515616327781
17492 89 18195806271893840398
1813 80 18271819968649401606
18222031 100 18272371944977484798
200 152 18343299271611756369
20028762 73 18201433653740567486
20645477 70 18334289881312031015
21065198 48 18131077017375228281
21267235 1 18412550881768813438
21279426 13 18189327979663617741
21641784 216 17969522454176586548
221357 26 18261383443645537317
221490 88 18335984156248557972
22182313 1 18262498335108452276
22224240 67 18200020893821878752
2255824 54 18269840968168613580
23175994 123 18113340808440544581
23402539 116 18339640023288540403
23559900 14 17458069269770310442
25147074 1 18267883704564731768
2748010 2 18266170635462851228
2871803 45 18186802444050718138
312423 11 18339092475509465422
314194 84 18342737442460735135
33824 294 18409165549975413336
345986 75 18059573538300271200
34934 24 18340200916363856198
46194498 28 17604427517802130229
465052 167 18343025497169133575
474 4 18125720329616021264
5104073 3 18340487763938544593
5281201 14 17966969413413287845
5283173 99 18042676213951886029
573450 72 17275388698934606555
602551 16 15195277685718370717
77492 1 17775010128364929945
7970288 3 18338514119140387419
9709674 26 18333734610844323267
9981440 41 17047936293161732153

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.44
2.41
0.91
7.47
0.6
-0.04
-4.86
0.2
-3.33
0.04
1.07
-0.09
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.467

> <PUBCHEM_SHAPE_VOLUME>
210.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$