5477815
  -OEChem-05062420463D

 40 43  0     0  0  0  0  0  0999 V2000
    1.2607    4.0103   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4615   -0.7724   -0.5494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1102    1.7537   -0.8650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8554    0.7287   -1.3204 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6453   -1.8195    0.1278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4292   -0.1378    1.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028    0.4898    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554    0.5087   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6465   -0.7677    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4876   -1.5031   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.6443   -0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    1.6926    0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -1.4404    0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    2.9256    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230    2.8613    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -2.9707   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006   -2.7747    0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7840   -3.5350    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.3543   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239   -0.6922   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6600    1.0255    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146   -0.3913    0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -1.0641   -0.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9085    0.6535    0.7774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160   -0.7796    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8761    1.6491    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770   -0.8786    1.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    3.7933    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8058   -3.5488   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    2.6875   -0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -3.3235    0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9158   -4.6095   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    0.2320   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -1.2250   -2.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    1.8421    0.7663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5782   -1.8823   -1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018    1.1977    1.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5526   -2.0747    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3271   -2.3620   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3431   -0.5520    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 25  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 25  2  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5477815

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.42
11 0.11
12 -0.15
13 -0.15
14 0.54
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 0.1
2 -0.62
20 -0.15
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 0.41
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.5
30 0.4
31 0.15
32 0.15
33 0.4
34 0.15
35 0.15
36 0.15
37 0.15
38 0.4
39 0.4
4 -0.5
40 0.4
5 -0.85
6 -0.85
8 0.17
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
3 5 6 25 cation
5 2 7 8 9 10 rings
6 19 20 21 22 23 24 rings
6 7 8 11 12 14 15 rings
6 9 10 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
15

> <PUBCHEM_CONFORMER_ID>
005395B700000001

> <PUBCHEM_MMFF94_ENERGY>
81.594

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.743

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18186519912354115890
12035758 1 18267000865947901282
12107183 9 18126294043364037777
12553582 1 18269829835892905694
12596602 18 17703798071648480307
12633257 1 18201999928172034559
13009979 54 17845659136217312312
13103583 49 18057611966469683800
13140716 1 17980190113315047212
13533116 47 18410014373020621707
13785724 45 17984437247312196375
13911852 28 18337388215106622567
13955234 65 18340203119487303384
14341114 176 18343866619057839801
14341114 328 17775006829698093407
14347424 109 18413111641568482505
14787075 74 18188491273153674082
14790565 3 18121214548889485076
14849402 71 18271801393739389968
14863182 85 18335137648560331876
15142526 21 17482259813935019464
15250474 111 18058438971588015543
15475509 84 17916869006384738536
15927050 60 18053379088259930430
16992610 120 17976830002399019044
16994733 274 15194139747851738664
17492 89 18411699872653433419
19319366 153 17983858066577578065
20739085 24 18411133641556494772
21049683 271 18334300868846118716
21065198 48 18272936037861581745
21197605 99 18120377824329221915
21344244 78 18131624586845437561
21421861 104 18273503372401664308
221490 88 18264761078793765004
239999 70 17676483990595299272
3117164 225 18198070183852624969
3178227 256 18337388357547509816
3421961 26 18410572877276891528
3737641 26 18340487751733909718
46194498 28 17386008398735393124
5104073 3 18342736278266064305
5309563 4 18338233735258761130
5758199 1 18127689546942491648
7097593 13 18272647961077103757
7970288 3 18192147105570492754
86090 222 17531259361212467475
8863177 126 18187091675854812931

> <PUBCHEM_SHAPE_MULTIPOLES>
483.71
13.68
3.91
1.08
20.69
0.94
0
-9.21
-5.22
-6.4
-0.14
1.1
-0.04
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1083.109

> <PUBCHEM_SHAPE_VOLUME>
255.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$