69724072
  -OEChem-04262403403D

 45 47  0     0  0  0  0  0  0999 V2000
    5.6474   -1.1316   -2.0166 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4786   -1.2003   -2.1542 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003    0.7125   -2.1224 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    1.3846    1.5477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2583   -2.3769    0.3986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9212    1.9871    0.2831 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2760    0.6379   -0.1410 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9831   -1.6725   -0.8643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4735   -0.3836   -0.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544   -0.3619    0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -1.7798   -0.9249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9599   -2.5598    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0331   -1.3816    0.9398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    0.8003    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036    0.6537   -0.3413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2171    1.7989   -0.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2323    1.7397   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7810    3.0380   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1293    1.2426    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1253    3.0780    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3411    0.0572    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -0.5136   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4397   -0.6315   -0.6302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    0.0605    1.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -1.0812    0.6664 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103   -0.5317   -1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3314   -0.5071    2.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4209   -1.0780    2.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2169    0.3195   -0.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2048   -0.0389   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804   -2.4260   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0771   -1.6956   -1.4071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4558   -3.4410    0.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1419   -2.7629    2.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -1.3847    1.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7242   -3.2798    0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3603    1.1237   -1.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6009    2.7362   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004    3.9537   -0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6129    4.0196    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745    0.6095   -1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4871    0.4799    2.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3293   -1.5318    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2942   -0.5053    3.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2305   -1.5199    2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 19  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 36  1  0  0  0  0
  6 14  2  0  0  0  0
  6 20  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 41  1  0  0  0  0
  8 23  3  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 27 28  2  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69724072

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
80
31
70
58
60
7
48
72
37
51
11
34
22
14
39
78
13
29
82
15
28
83
30
77
56
20
19
50
27
57
81
75
67
32
62
61
74
53
16
3
33
17
12
69
79
26
41
18
25
9
64
49
76
10
44
36
66
63
42
46
73
23
4
38
68
54
84
5
24
59
55
21
71
2
52
35
8
65
6
47
45
40
43
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.34
10 -0.17
11 0.27
12 0.41
13 -0.29
14 0.34
15 0.07
16 -0.14
17 0.2
18 -0.15
19 0.57
2 -0.34
20 0.16
21 0.12
22 -0.14
23 0.48
24 -0.15
25 -0.15
26 1.16
27 -0.15
28 -0.15
3 -0.34
35 0.15
36 0.36
39 0.15
4 -0.57
40 0.15
41 0.37
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.9
6 -0.62
7 -0.55
8 -0.56
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 cation
1 5 donor
1 6 acceptor
1 7 donor
1 8 acceptor
6 21 22 24 25 27 28 rings
6 5 9 10 11 12 13 rings
6 6 14 15 16 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0427E7A800000001

> <PUBCHEM_MMFF94_ENERGY>
65.1472

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 16734928065836910618
10692045 39 13326310164156448524
10981352 41 17988358299498838103
11545043 162 17989207001704447032
12236239 1 17822290133550521752
12422481 6 17489311936171845799
12616971 3 17168430333445611984
12633257 1 17059206115452278497
12760667 363 18334849542138019059
12788726 201 18261118490664105411
13726171 33 18267328515728464892
13782708 43 17917709102082410767
15250474 111 17967527930939575074
15392192 104 17130141142589053655
16990350 14 16682317310596263809
17138139 8 17604144951376556659
17857418 61 17967525761864766410
1813 80 18260263070533728396
18222031 100 18339359768535917245
193927 3 18412548738500796953
21033648 29 17703502212261896769
21315759 148 17846776282875297696
21623969 137 17418368087214539106
2303208 19 17632301142414369334
23522609 53 17896628135905799549
23559900 14 18115578400740031713
23569914 152 13483017981569691499
3004659 81 17095793374173361546
312425 54 16773802528125202575
4015057 19 15647062555132361405
508706 21 18342177726654175983
5104073 3 18342453759707519305
563151 74 15554154974258886898
57724786 102 14548734049681726984
59682541 52 15430022258523356891
59755656 215 18340765945487468629
7970288 3 18261948665410370179
86090 222 17416991498388214910
960060 61 16588020233942686764

> <PUBCHEM_SHAPE_MULTIPOLES>
528.61
15.66
2.78
1.92
1.02
1.16
-0.1
-11.1
-0.32
-4.66
0.44
4
-0.64
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.917

> <PUBCHEM_SHAPE_VOLUME>
288.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$