69963924
  -OEChem-04232420583D

 38 41  0     1  0  0  0  0  0999 V2000
    2.7725   -0.1535   -1.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    0.4750    1.8919 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    1.7798   -0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -2.7405   -0.7586 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040    0.9983   -0.3826 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4093    1.7078   -0.3949 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3474   -1.3671    0.0392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -1.8813    0.2490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1820    1.0559   -0.1425 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9202    1.2674    0.8672 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2098    1.0489   -0.4682 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3105    0.7459    0.5673 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0595   -0.3936   -0.4205 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0153   -1.7648    0.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667   -0.1059   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474    2.0624   -0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    0.3552   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.5872    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7596   -0.2326    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -2.1863    0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8751   -1.0176    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5503    1.1051   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0080   -0.1713    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    2.3181    1.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    1.8603   -1.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    0.4311    1.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -0.4004   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678   -1.9943    0.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2082   -1.8343    0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    0.6080    2.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9197    1.4164   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2082    3.0662   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -3.6055   -0.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4688   -3.2310    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5886    1.8570   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8837   -2.0837    0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0744    2.0409   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0447   -0.4599    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69963924

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
14
13
8
7
10
5
2
15
17
6
11
3
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 0.28
11 0.54
12 0.28
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.36
19 -0.2
2 -0.68
20 0.47
21 -0.15
22 -0.3
23 -0.15
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.4
34 0.15
35 0.27
36 0.15
37 0.15
38 0.15
4 -0.68
5 0.05
6 -0.57
7 -0.57
8 -0.62
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 9 cation
1 9 donor
3 5 6 16 cation
3 5 7 15 cation
3 7 8 20 cation
5 1 10 11 12 13 rings
5 5 6 15 16 17 rings
5 9 19 21 22 23 rings
6 7 8 15 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
5

> <PUBCHEM_CONFORMER_ID>
042B909400000001

> <PUBCHEM_MMFF94_ENERGY>
48.7472

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.809

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17346607403896616208
10906281 52 17969232303381546820
11578080 2 17129569404662871723
11646440 116 18272099327051507617
12011746 2 18201166515838352996
12107183 9 17696484987388062241
12236239 1 17458340862090576440
12403259 415 18261670381219385229
12788726 201 17489317360256656872
13140716 1 18118404183871783961
13533116 47 18060138712941567914
13544592 145 18342746208362054678
13583140 156 17202197615508453699
13675066 3 18336266829378699875
13862211 1 18407755941703877119
14022347 108 17894916217522129840
14617045 38 18410581682329243598
14790565 3 18336831896767205629
15099037 51 18334295392229669733
15196674 1 18409449176551462599
15256400 18 18409730638659245029
15536298 74 18412544292914356919
15664445 248 17748834029320428652
15848702 151 17845098376491710839
1601671 61 18333448742417054389
17349148 13 18342459253265368093
17980427 23 17388814464791160276
1813 80 17094962143145184797
19141452 34 18342174505239046799
19591789 44 18337108939179339799
20510252 161 18412823555935833848
20645477 70 18131356284844458318
21033648 29 18130495410347981457
21267235 1 18336273357344264191
21279426 13 18265895761724176757
21285901 2 18335708186998019270
21421861 104 17968925428005009138
21521239 73 18200861938565276135
21682296 61 18268156370463557999
22182313 1 18188479169239268517
23402539 116 18342170098934702701
23559900 14 18412266151290996204
3004659 81 18259707774923801478
335352 9 18408605833784498959
34797466 226 16558475278910912941
34934 24 18337952397894648662
350125 39 18337110043128047862
4072396 5 18188478117214834721
465052 167 17603872221401139691
495365 180 17417521510321227634
5104073 3 18410296882905116315
6138700 20 18263366893143464934
7495541 125 15123219001217821183
9709674 26 18409733988813110574
9981440 41 17038384857205523961

> <PUBCHEM_SHAPE_MULTIPOLES>
424.95
11.88
2.23
0.87
7.58
0.78
0.21
-0.41
0.6
-1.4
-0.21
-0.68
-0.08
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.803

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$