69707397
  -OEChem-05102405243D

 41 43  0     0  0  0  0  0  0999 V2000
    5.5652   -1.0794    0.2670 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.0963   -2.3028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9602   -3.7817    0.4022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7776    0.2459    1.1417 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0961    1.1593   -0.7753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5061   -2.2033   -0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256   -1.1318    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4726   -3.3170   -0.8844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654   -2.7030    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    0.1711    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9837   -1.3824    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3277    1.2097   -0.5358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.0919   -1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0408    2.4021   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1219    2.5175    0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468    1.4204    1.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451    0.5499   -1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    0.6900   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620   -0.2801   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013    1.7912    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6034   -0.1489    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426    1.9223    1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    0.9525    1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -1.7651   -1.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358   -2.6317   -0.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9472   -4.1532   -1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491   -2.9653   -1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -2.5608    0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277   -3.0150    2.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -0.6153    1.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -4.5588    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    0.1718   -2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675    1.9116   -2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    3.2502   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1129    1.6612    0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6920    3.4374    0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812    1.4592    1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   -1.1477   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    2.5864    0.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    2.7833    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6333    1.0553    1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  2  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69707397

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
48
40
39
33
26
47
44
49
21
53
15
38
6
36
19
51
50
17
20
45
37
5
32
52
4
23
30
35
25
18
27
46
8
24
42
11
16
14
1
41
29
54
31
3
34
28
7
10
13
12
43
22
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.19
10 0.34
11 -0.29
12 -0.14
13 0.44
14 -0.15
15 -0.15
16 0.16
17 0.54
18 0.09
19 -0.15
2 -0.57
20 -0.15
21 0.19
22 -0.15
23 -0.15
3 -0.9
30 0.15
31 0.36
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
40 0.15
41 0.15
5 -0.73
6 0.14
7 -0.17
8 0.27
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0427A68500000002

> <PUBCHEM_MMFF94_ENERGY>
52.4335

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.596

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17981883356958204688
11370993 144 18413387644645782536
11370993 70 18341894069385627538
11552529 35 18127123302468806070
11720765 8 17050462945640091175
12035759 4 18338782482467290295
12422481 6 17606951802972709394
12553582 1 17615145702804382455
12633257 1 18410848859301686760
12788726 201 18048895279277721047
13004483 165 17768239464367998807
13583140 156 17631441449134047408
14081887 123 18051684735760784504
14178342 30 18336832016773101926
15537594 2 17603864469296588874
17913733 40 18197234551031849697
1813 80 16370729201796963116
20197701 30 18410291381215520307
21033648 29 18266441153530402304
21065198 57 18341609352273429088
21403212 168 18266734680443080833
21731228 192 18409735036642348631
22956985 138 17243301505004364811
23559900 14 18194672894596310184
23598288 3 16588307163728616661
23728640 28 18335145331708237115
463206 1 17182773815076400138
465052 167 16589460603540851665
469060 322 16045581919304381816
5104073 3 18270945947922695816
5265222 85 18189919590271324766
532947 4 18052257297819502295
5364581 5 18124019394519945544
5385378 56 18049168765837132241
58807428 26 18334862671409905171
5924683 9 18199740504643406791
602551 16 18334573573203880016
7364860 26 17905333927382150023
81228 2 18044651146966443661
9862522 239 17968364638077271941

> <PUBCHEM_SHAPE_MULTIPOLES>
445.24
9.41
3.58
1.45
8.88
3.09
0.34
-4.68
-3.28
-3.25
-0.35
0.09
-0.06
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.145

> <PUBCHEM_SHAPE_VOLUME>
244.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$