70679551
  -OEChem-05032422553D

 44 47  0     0  0  0  0  0  0999 V2000
    1.5048   -0.1219    2.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9732    3.4868   -1.0524 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054    2.5075    0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971    4.3623   -0.6722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    1.3583   -0.4112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    0.9811    0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3421   -0.2772    0.7075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345    1.2230    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2515    2.1620   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4125   -1.3231   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366    3.0894   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581   -2.5301    0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9004   -0.4191    1.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6286    0.3541    1.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561   -1.1977   -1.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6143   -2.6556    1.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -1.6061    2.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    2.3962   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1284   -3.5761   -0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761   -0.0484    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9353   -2.2471   -2.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -3.4341   -2.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025   -0.8999    1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1037    0.4293   -0.8276 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -1.2735    0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2579    0.0557   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.7957   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    2.9624    0.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8507    0.3863    2.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505   -0.2923   -1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -3.5743    1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9699   -1.7161    3.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -4.5128   -0.5474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5010   -2.1376   -3.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0201    4.8296   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    4.9163   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314   -4.2507   -2.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6507   -1.2875    2.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    1.0751   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3589    0.4413   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    1.5126   -0.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -1.9367    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    0.4232   -2.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0824   -1.0875   -1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679551

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
7
15
16
8
5
17
9
4
6
18
3
10
12
14
13
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
11 -0.07
13 -0.15
14 0.57
15 -0.15
16 -0.15
17 -0.15
18 0.72
19 -0.15
2 -0.57
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.27
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
37 0.15
38 0.15
39 0.15
4 -0.88
40 0.37
41 0.37
42 0.15
43 0.15
44 0.15
5 -0.8
6 -0.05
7 0.05
8 -0.24
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
1 5 donor
5 3 6 8 9 11 rings
6 10 12 15 19 21 22 rings
6 20 23 24 25 26 27 rings
6 7 10 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
21

> <PUBCHEM_CONFORMER_ID>
04367BFF00000001

> <PUBCHEM_MMFF94_ENERGY>
85.6744

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.928

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 8861794981080694221
10483366 6 18199443533978866807
107951 10 17971203525175706843
11578080 2 17486192707382887321
12035758 1 18267607765884885609
12156800 1 15976026465828657830
12160290 23 18265033782798774857
12422481 6 18128842866046996835
12553582 1 18264774440205349618
12597179 24 18123478181057534385
12633257 1 16127273240862171226
12714826 92 18272379667755736642
12788726 201 18187920655955454363
13009979 54 17484826035545811778
13149001 5 18267844173248292260
13257819 37 18192718847321209237
14674994 50 17202748418977884287
14844126 61 18338782434964284610
15163728 17 17030232575047942364
1813 80 18125723636840961742
18981168 100 8645669459361610528
20567600 347 17907569229868047821
20602899 9 17845927421117166123
20645476 183 17823696365250263376
20905425 154 16249386788800961115
21421566 26 18341066197734370628
21731516 1 18268429221082231978
22907989 373 18410867550461555229
23419403 2 16054027083354620483
23559900 14 18339075979231366672
23598288 3 18261120651243716418
23728640 28 18268134380040793138
35225 105 18189322498747011615
70251023 43 18048032158091458883
81228 2 18050812724356028105

> <PUBCHEM_SHAPE_MULTIPOLES>
528.97
7.05
4.63
2.08
10.84
2.76
0.24
-3.54
-0.27
-4.59
-2.35
-0.81
-1.39
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
1194.224

> <PUBCHEM_SHAPE_VOLUME>
278

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$