69599408
  -OEChem-05052403063D

 34 35  0     1  0  0  0  0  0999 V2000
    1.8710   -2.6884   -0.4736 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    2.0460    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -1.5375    0.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1361    0.0366    1.7033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2875    3.9147   -0.8872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9596   -2.6236   -1.8078 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3883   -4.0566    0.2406 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -2.5800   -0.7013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -1.2864    1.0528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663    0.7871    0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    0.0092    0.6734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790    1.2265   -0.9045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616   -0.0309   -0.6111 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619   -0.1871    0.0778 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7234    0.4027    0.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4307    0.7472    0.8434 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4333    1.8982    0.3850 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5879    2.5340   -0.9898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    1.5049   -0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1157    0.2766   -0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3563   -0.3932    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.1077   -0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    0.0953   -0.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982    0.4530    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0406    2.4439    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    2.0982   -1.7146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    2.4233   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9926    0.4662    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320    2.2599   -1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    4.2986   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994   -3.1869   -2.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236   -4.9133   -0.0997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3615   -0.4825   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3988    0.6875   -1.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 32  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  2  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 29  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69599408

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 1.51
10 0.31
11 -0.71
12 -0.57
13 -0.8
14 0.28
15 0.28
16 0.54
17 0.28
18 0.28
19 0.04
2 -0.56
20 0.43
21 0.72
28 0.4
29 0.15
3 -0.55
30 0.4
31 0.5
32 0.5
33 0.37
34 0.37
4 -0.68
5 -0.68
6 -0.77
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
042600B000000001

> <PUBCHEM_MMFF94_ENERGY>
23.1499

> <PUBCHEM_FEATURE_SELFOVERLAP>
78.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16529773893351351516
12553582 1 17764596412714219059
12841375 5 18130241362415140190
13533116 47 18272934930255735939
13836976 161 18338231673610837404
14004458 79 16823640357775175188
14178342 30 18268984285238445008
14863182 85 18201718457727303830
15422964 175 18194954154476028642
15502722 9 18411141337499202413
15635459 17 18409166576409735403
20600515 1 17470132909555410768
20645477 70 18409158927204473023
20671657 53 18123754157885613242
21524375 3 17971756824828445168
221490 88 18409454648118570043
2255824 54 18413114952412968590
22620623 9 17048261735744830508
23419403 2 16473969851683938576
23530152 11 18195529418185103106
23557571 272 17749101163338086381
23559900 14 18335416838155166985
2748010 2 18051960433980049576
3060560 45 18337396045116846668
314173 41 18123479280263551351
33824 294 18341888610719869947
458136 41 18267881638347514641
58051976 378 18408318912889307929
6669772 16 18270691995138589932
7364860 26 18341612598851583528
81228 2 17047110022809744640
8272917 22 18413394233009693437
9709674 26 18335136471554416323

> <PUBCHEM_SHAPE_MULTIPOLES>
369.14
7.65
4
1.17
12.07
1.77
-0.07
0.42
0.04
-5.26
-1.4
-0.42
0.08
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
754.466

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$