3530525
  -OEChem-05032419353D

 44 46  0     0  0  0  0  0  0999 V2000
    2.1692   -1.7316    0.4491 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.1753    1.6009 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    0.1138   -0.7880 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    0.2332    0.4146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9231    0.3016    1.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5224   -1.1859   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737    1.1401    0.0479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3895   -0.4033    2.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2464   -1.4712   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.6681   -1.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9921   -2.1411    0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4339    1.3993    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -2.7706   -1.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6010    2.4970   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948   -3.4406    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    2.2281    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -3.7552   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    2.7769   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -0.5475    0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4796    0.1885    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    1.5515   -0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6012   -0.4945   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    2.2130   -0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6007    1.4552   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4279    0.6363   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7027   -0.0933    2.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    1.3602    2.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -1.4782    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5757   -0.2850    3.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621   -0.7206   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    1.4719   -1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -1.9380    1.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4192    0.9772    1.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7625    1.1270    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -3.0166   -2.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6646    2.9270   -2.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698   -4.2064    0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2763    2.4426    1.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -4.7668   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222    3.4219   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    2.1377    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -1.5693   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4862    3.2867   -0.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4755    1.9232   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  2 34  1  0  0  0  0
  3 22  1  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  2  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3530525

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
67
20
41
8
47
65
63
55
29
36
69
66
26
22
64
48
12
44
3
70
57
34
68
28
42
24
53
56
43
31
49
14
39
11
54
35
40
13
9
30
46
23
32
7
58
51
45
19
27
38
50
10
25
61
15
16
18
21
52
60
33
5
1
62
37
6
59
17
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.54
2 -0.73
20 0.09
21 -0.15
22 0.16
23 -0.15
24 0.16
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.29
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
6 -0.14
7 -0.14
8 0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0035DF1D00000004

> <PUBCHEM_MMFF94_ENERGY>
70.4569

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 18341898454626533525
107951 10 18336272266523259019
11101153 10 17685781615934897644
12363563 72 14979954783344008256
12714826 92 17916586595210235906
12788726 201 18264753532410157995
12895836 83 18412261722620993001
12895837 130 18189064238702214100
13149001 5 17774139301996828953
13257819 37 18412822474252369783
133893 2 17551235060895522387
13681431 1 17185572059436311283
14251751 93 18341899644770350270
1454969 45 18408601458188601109
14932701 244 17901096739927885188
15163728 17 18122631552688470965
15463212 79 18334005108032565618
15842332 3 17896574293989516162
17980427 26 17024014965667800467
18785283 64 17977382733764522779
20645476 183 18341889662923410979
21033650 10 16629974205030491136
21120745 212 18048888682270965591
21756936 100 17603871113373722800
21860390 5 16239793614531854629
22393880 68 18341335582794724612
22907989 373 18271232941441595711
23227448 37 18260833717089434908
23419403 2 13247559855946754483
23559900 14 17418372519984759984
249057 3 18338798889189632454
25265897 201 18124628394400025676
26353 1 17620164960774318647
268830 7 17240477040321446520
340366 18 18265609880180001050
3729539 64 17837506158507942462
3759504 43 18341331111253903523
4015057 19 16343407484360366000
4058900 60 18054240834250186129
44062 13 18341899623369184990
474 4 18054786179200901149
484985 159 16988298558811127934
56616090 13 17895474730685131545
58260988 587 17981624671520948849
6786 2 18270405975807235887
70251023 43 17838047466004691783
81228 2 17980163652385163555

> <PUBCHEM_SHAPE_MULTIPOLES>
478.08
10.55
4.01
1.74
14.45
2.64
-0.32
-8.96
3.08
-5.27
1.67
-0.7
0.23
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.471

> <PUBCHEM_SHAPE_VOLUME>
259.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$