3179722
  -OEChem-04232413253D

 64 68  0     0  0  0  0  0  0999 V2000
   -1.8946    0.6936    0.6837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.5444   -2.4253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3225   -2.4368    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8660   -4.2940    1.2358 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738   -0.9887    1.9974 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759    1.9984    0.2811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4530    0.5374   -2.0171 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.4297   -1.3528 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.8420   -0.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9025    1.8543   -2.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    1.5314   -2.0107 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754    1.8852    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8902    2.0334    1.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610    3.0300    2.5047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1270    3.5406    1.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072    4.1776    2.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5766    1.3889   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2234    1.6370   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.5692   -2.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426    0.4222   -1.9854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6252   -1.5859   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838    1.5980   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472   -1.4478   -0.9261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7754   -2.6694   -1.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -2.4071    0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -3.4675    0.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1379   -3.6271   -0.3542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1161   -3.6353    1.5239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333    0.9288   -0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1731    0.4363   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -0.1721    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4496    0.5656   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1150   -0.6512    1.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    0.0865    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3916   -0.5218    1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2305   -1.5986    3.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0900    0.9182    2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422    1.5264    0.6679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3394    1.6201    2.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    3.3192    2.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1216    2.7400    3.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2079    3.8890    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0577    3.8116    1.9982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4252    4.8748    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1841    4.7461    3.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2342    2.5961   -0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1216    1.7726   -2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6571    2.5706   -1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0874   -0.1705   -3.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.0567   -3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774    1.7322   -0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829    2.5126   -1.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5207   -0.6251   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -2.7799   -1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861   -4.4645   -0.1327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9361   -4.3326    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1374   -3.3726    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -0.2894    1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6117    1.0349   -1.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -1.1126    2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5509    0.1900   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048   -0.8861    3.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6198   -2.5024    3.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2008   -1.9109    3.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 29  2  0  0  0  0
 10 11  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 25  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 58  1  0  0  0  0
 32 34  2  0  0  0  0
 32 59  1  0  0  0  0
 33 35  2  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 36 62  1  0  0  0  0
 36 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3179722

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 -0.42
11 -0.23
12 0.3
17 0.57
18 0.36
19 0.44
2 -0.57
20 0.57
21 -0.14
22 0.32
23 -0.15
24 -0.15
25 0.08
26 0.08
27 -0.15
28 0.56
29 0.46
3 -0.36
30 0.05
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 0.08
36 0.28
4 -0.36
46 0.37
5 -0.36
53 0.15
54 0.15
55 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
7 -0.66
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 9 11 29 cation
5 12 13 14 15 16 rings
5 3 4 25 26 28 rings
5 8 9 10 11 29 rings
6 21 23 24 25 26 27 rings
6 30 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
003084CA00000002

> <PUBCHEM_MMFF94_ENERGY>
88.189

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.055

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18341899580467471817
10305334 12 18260269638161300571
10319688 67 18202569449841974561
10319926 262 18200890520986594454
10677351 27 18260268513349542846
11059845 2 18338521845796257953
11443803 9 17631721661712640029
11607047 191 18055918693315941825
11763715 3 17459200727401966700
12655364 131 18264762156909957087
12788726 201 17763216865667185677
12988421 55 18197498420537024709
13560911 23 18201990071586132192
13782708 43 15719663283220363772
14950920 106 18339360872052933516
15320294 125 18187932716028923172
15444296 121 18272936020502865048
15705408 1 10817699692200266385
16067689 68 18408879608365130010
16114785 44 17704071781567179727
16728300 4 18044662142563854351
16993427 108 18050004686764088555
21033648 29 17132124536589497860
21133410 221 17345733270652039745
23522609 53 17897472625386886108
24180151 214 16383998400179266741
312425 54 18200585909669951466
4366758 6 18338519613479140669
484985 159 18114454643721196407
5104073 3 18339918320860091572
5372103 7 9335946325476896969
563151 248 18187094918470101825
58260988 114 18114465647358628763
6009941 240 18060138705084778392
60111433 81 16541874487319987113
6691757 9 18340759356301300501
9896288 288 18341624719650830135
9981440 41 17418094282833057509
999808 66 16226051046482587664

> <PUBCHEM_SHAPE_MULTIPOLES>
681.63
21.28
4.93
2.98
46.93
1.85
-0.18
-1.61
-19.11
-14.6
-3.12
2.04
-0.47
-4.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1475.099

> <PUBCHEM_SHAPE_VOLUME>
373.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$