40454988
  -OEChem-04252406193D

 46 47  0     0  0  0  0  0  0999 V2000
    2.0151    1.7104    1.9608 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -2.8797    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4177    2.0631    0.5490 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3725    2.0616   -0.3156 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1339   -0.1887    0.3629 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734    3.4243   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3082    1.5322   -1.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9811    1.3132    0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827   -0.0663    0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504    4.4372   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5976    0.8375   -2.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975   -1.1346    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694    0.5618    0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7387    0.8895    0.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9013   -2.5290    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8546   -0.0549   -0.2919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1679    1.3825    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136   -0.5671   -0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5105    1.0742    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8563   -0.8755   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146   -3.6384    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2905   -0.3842   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727   -4.7415   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6047   -4.2276   -0.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3711    3.5306    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    3.6077   -0.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4728    0.8359   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061    2.3577   -2.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947    4.3417   -1.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410    4.3116    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520    5.4538   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403    1.5366   -2.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488    0.0095   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207    0.4404   -3.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2312   -1.1277    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -0.9780    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    2.2640    1.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7705   -1.2135   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2794    1.7215    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1123   -1.7525   -1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -3.6585    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6429    0.1000   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4376   -1.4655   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9136   -0.0493    0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -5.7810   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -4.6647   -0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 21  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40454988

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
12 -0.11
13 0.09
14 0.54
15 0.09
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.15
21 -0.15
22 0.14
23 -0.15
24 -0.01
3 -0.57
35 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
45 0.15
46 0.15
5 -0.54
6 0.3
7 0.3
8 0.62
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
5 2 15 21 23 24 rings
6 13 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
02694B4C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.536

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18338220636869057480
11045515 52 17684656424053495638
12107183 9 17839186208692081153
12553582 1 18052250700665664075
12730499 353 18263373628221202419
12788726 201 17181377993226975595
13004483 165 17326612501361811786
13533116 47 18412823561227423747
13836976 161 18334010609843505878
138480 1 18266737987198523171
13955234 65 18409169913540925571
14790565 3 17833554870653011977
14863182 85 18410005529556521274
15842332 3 18058746688846163505
17492 89 18340200788011073379
1813 80 17972315114267298011
18681886 176 18410566323488925850
19319366 153 18198898296348818839
19591789 44 18122354741592452738
20600515 1 17268910182543723376
20645477 70 18334005078368636403
21304303 94 18270132312964340230
21452121 199 18045778988377969402
2255824 54 18410855455922904394
23366157 5 18335419024388752123
23559900 14 18336819789496822571
238 59 18337402615941763514
23929065 36 16828670623467651304
3060560 45 18261958556508828644
3421961 26 18269546153113289003
4409770 3 17472696304951426786
46194498 28 17894912876238196607
59682541 52 18122876830355571045
6025842 7 18409443709274411743
6443956 14 18192707834871840491
7097593 13 18128251178076513771
81228 2 17107348979599083770
9709674 26 18335983069854408675
9981440 41 18193831767974001161

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
8.69
5.77
1.21
16.85
3.89
-0.27
-0.63
-2.03
-8.38
-0.03
-0.94
-0.62
-1.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
982.153

> <PUBCHEM_SHAPE_VOLUME>
261

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$