5378007
  -OEChem-04182419223D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.7615    3.2810    0.5038 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6046    0.0372    0.5518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309    1.1644    0.5524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9919   -0.3558   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -0.4017   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    0.0694    0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.8452    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3782    0.9605    0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6668    0.1640   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190   -0.7980    0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    1.0317   -0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376   -1.5355   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    0.8115   -0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    2.1882    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674    1.0788   -1.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9721   -1.6367   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6874    2.0229   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4194   -1.8853    1.7207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525   -2.7575   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166   -2.8088   -0.5644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    0.2146   -0.8986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251   -1.5075    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404    1.7519   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.7209    0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2475    0.7088   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1039    1.8330   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.5391    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0363   -1.6995   -0.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141    2.9070   -0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -2.5133    2.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9929   -1.4210    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -2.5532    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2655   -3.6720   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -3.7602   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459   -0.7890   -0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    0.8315   -0.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2372    0.6355   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 23  1  0  0  0  0
 12 19  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5378007

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
10
5
3
7
12
4
2
8
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.18
14 0.56
15 -0.15
16 -0.15
17 -0.14
18 0.14
19 -0.15
2 -0.46
20 -0.15
21 0.14
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.49
33 0.15
34 0.15
4 0.09
5 0.03
6 0.1
7 -0.14
8 0.36
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00520FD700000001

> <PUBCHEM_MMFF94_ENERGY>
94.8298

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.476

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17417806210507050040
10411042 1 18052537957275094735
10616163 171 18411982472469048654
10759866 29 18261391105287106746
11578080 2 17681232751145956644
12107183 9 17831293900841583122
12173636 292 18268137670001611549
12236239 1 18186520973321378512
12390115 104 17843976844962572201
12553582 1 18268140032407736683
12714826 92 17917712430586794707
12788726 201 18411134727908674059
13167823 11 18334295357732826606
13760787 19 18334856104151773250
14251757 5 18340209682023225426
14386348 63 16988847185243126750
14790565 3 18198067967649994001
15415430 112 18411981372919977834
16752209 62 18342163475778945635
17492 89 18408321060067955995
17804303 29 18272930566004389137
17870717 6 18130520668580780318
18681886 176 18341330085342093776
18785283 64 16899064063939200265
200 152 18260267477443928064
20511986 3 18114726175816714584
20645477 70 15502646075859716752
20871999 31 18412261752685302735
21267235 1 18337961198230215351
21634736 98 18264487467501194580
22393880 68 18410011048684455052
2297311 6 18271252706517322215
23402539 116 18412261744269571772
23402655 69 18259988163194476516
23557571 272 18202008741328465388
23559900 14 18272644684217737712
23598291 2 18115017494710930690
238078 22 18341333383096378913
25147074 1 18113891629622736578
2838139 119 16519038902363772069
3004659 81 18261667185605454718
335352 9 18341046402942156031
4214541 1 18411139134444834196
474 4 17458634432106506460
559249 180 18337388245435059750
58051976 100 18335420170786161693
603831 33 18333445456629793162
67856867 119 18262795293911782536
6823239 73 18059564828623819464
9709674 26 18272938193555473542

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
10.59
2.93
1
10.6
0.02
-0.14
0.05
2.87
-3.77
-0.19
0.82
0.23
-1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
912.983

> <PUBCHEM_SHAPE_VOLUME>
224.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$