60184968
  -OEChem-04192423523D

 66 71  0     1  0  0  0  0  0999 V2000
   -2.0100   -3.7663   -1.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1937   -5.2376    0.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1365    1.6211   -0.6193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069    1.8943    1.1614 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -2.4245    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6310   -1.7800   -0.4732 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171    5.5762   -1.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -0.1825    1.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    0.9140    2.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    0.8058    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -1.4777    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1309   -0.4970    0.5217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536   -1.7536    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020   -2.8992   -0.0429 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3028    0.2829    0.3546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5144   -3.2134   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444    2.7043    1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668   -2.9786   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344   -0.5558   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4161   -2.5758    0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8915   -2.6204   -0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0767   -2.5040   -1.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8598   -4.0680    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    1.6045    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -2.8947   -1.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2196    3.7096    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279   -0.1373   -0.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9882    2.0346    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    1.1750   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    4.8607    0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3290    3.4906   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    5.7546   -0.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326    4.4458   -1.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0132    0.6924   -1.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.1325    2.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1171    0.7372    2.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    0.5759    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7776    0.9399   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066   -1.9507    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285   -1.2676    1.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -3.2358   -1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -4.2957   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5867    3.2631    2.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212    2.1007    1.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4868   -2.9002    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5053   -1.4849    0.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0475   -1.7221    0.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348   -3.3002   -0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3696   -3.1077   -2.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6877   -1.5270   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6296   -3.9082    1.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9333   -4.2585    0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0213    2.3025    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9277   -3.3906   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -3.5942   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -2.5163   -2.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1898   -0.8466   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    3.0554    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -5.9677    0.9625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    5.0628    0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9452    2.6041   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    6.6676   -0.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4876    4.3220   -1.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370   -0.1604   -0.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324    0.3818   -2.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    1.2129   -1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 23  1  0  0  0  0
  2 59  1  0  0  0  0
  3 29  1  0  0  0  0
  3 34  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  7 32  2  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 23  1  0  0  0  0
 14 41  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 26  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 29  1  0  0  0  0
 28 58  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60184968

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
27
19
15
25
29
22
18
2
30
6
17
21
26
24
23
13
4
14
28
12
8
9
20
5
3
10
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.57
10 0.21
11 0.3
12 -0.16
13 -0.33
14 0.48
16 -0.19
17 0.41
18 0.57
19 -0.15
2 -0.68
20 0.16
21 -0.2
22 -0.2
23 0.28
24 -0.15
25 0.26
26 -0.14
27 -0.15
28 -0.15
29 0.08
3 -0.36
30 -0.15
31 -0.15
32 0.16
33 0.16
34 0.28
4 -0.69
42 0.1
47 0.1
48 0.1
49 0.1
5 -0.66
50 0.1
53 0.15
57 0.15
58 0.15
59 0.4
6 0.05
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.62
8 0.16
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 6 cation
1 7 acceptor
4 4 8 9 10 rings
5 6 12 13 15 19 rings
6 15 19 24 27 28 29 rings
6 5 8 11 12 13 14 rings
6 7 26 30 31 32 33 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0396598800000001

> <PUBCHEM_MMFF94_ENERGY>
105.5781

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.081

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18410011052414991629
10675989 125 18337947990847201186
10930396 42 17908954924352758360
12788726 201 18335695087326881498
140371 6 17837220633181275603
14040222 75 17616760735684293697
14289585 56 17986937730259325071
14294032 229 18339372889308254440
14508225 48 18196938987575872977
15198563 99 18410578422243689037
15210252 30 17979068606942977097
15219462 58 17679334920972424459
15406563 228 17687730650291074343
15439362 3 17977102354247098044
15444296 9 17988659496527340767
15484559 13 17116070288635260599
16087824 20 18412549817323474681
16628084 112 18411421713181381594
16988056 13 17979054301135070533
17899979 129 17616257979297190444
20642791 105 18340189805415454386
20642791 239 17615982439800914680
20775438 99 17839712934078632869
21285901 2 17845386585908699894
21641784 216 18266476457981435269
21792965 270 17543357510521128585
23559900 14 17626384880688447898
266924 87 18411419509620234262
283562 15 18412832403515378530
376196 1 17537169042363384000
4066623 53 18196914777166835933
4353968 344 18413673513843737422
4394409 98 16604640748336563788
46194498 28 16820806319468743261
46939830 39 17898851515820160605
6677587 24 16885789750072189093

> <PUBCHEM_SHAPE_MULTIPOLES>
662.17
10.76
8.77
1.41
9.6
7.52
0.19
-0.2
-6.1
-12.37
-2.25
-0.55
0.36
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1446.345

> <PUBCHEM_SHAPE_VOLUME>
360.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$