30323
  -OEChem-06282408383D

 67 71  0     1  0  0  0  0  0999 V2000
    2.2517    0.7313   -0.2023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    1.2284   -0.9096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -1.6787    1.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9337    3.3192    0.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387    1.5169   -1.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3930   -3.4227    0.8730 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2652   -3.5777   -1.3334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    2.0391   -1.0702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8031   -2.7393    1.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3454    2.7178   -0.8335 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875    4.2360    1.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316   -0.1993   -1.1496 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6223   -2.3404   -0.1175 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6925   -1.3827   -1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055   -2.8957    0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -0.6091   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -1.8594   -0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1080    1.6822   -0.8285 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0183    3.0196   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    2.9280    1.2829 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1209    2.3859    1.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0964    1.0596    0.3645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7078    0.3005   -0.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5856   -3.4765   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -2.1871    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979   -0.0318   -0.4033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2367   -1.2766    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4966    0.5151    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -4.4831    0.8013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967    0.9419   -0.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5938   -1.6458    0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4553    0.5723   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6954   -0.6767    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5073    1.4826   -0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9874   -1.0158    0.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7934    1.1407    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0331   -0.1058    0.7147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0220    3.7871    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279    0.2486   -2.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -1.9297   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -1.0269   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1247   -3.3350    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234   -3.6846   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    1.8807   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683    3.3136    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167    3.7903   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    2.2380    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5680    2.2426    2.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5440    0.3148    0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705   -2.1869    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4297   -0.4725   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0541    1.1474   -0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0670    0.4165    1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7360    4.6000    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2247    4.9000    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9920   -4.0053    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299   -5.0036    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368   -5.2300    0.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8629    3.0709    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    1.7673   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7554   -4.0666    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1999   -1.9812    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    1.8406    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0353   -0.3696    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9131    4.0859    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6843    4.6380   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244    3.5085    0.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  1  0  0  0  0
  3 50  1  0  0  0  0
  4 21  1  0  0  0  0
  4 59  1  0  0  0  0
  5 23  1  0  0  0  0
  5 60  1  0  0  0  0
  6 25  1  0  0  0  0
  6 61  1  0  0  0  0
  7 24  2  0  0  0  0
  8 30  2  0  0  0  0
  9 31  2  0  0  0  0
 10 34  1  0  0  0  0
 10 38  1  0  0  0  0
 11 20  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 17  2  0  0  0  0
 16 23  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 22 49  1  0  0  0  0
 23 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
 36 63  1  0  0  0  0
 37 64  1  0  0  0  0
 38 65  1  0  0  0  0
 38 66  1  0  0  0  0
 38 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30323

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
8
3
7
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 -0.36
11 -0.99
12 0.42
13 0.34
15 0.14
16 -0.14
17 -0.14
18 0.56
2 -0.56
20 0.27
21 0.28
22 0.28
23 0.08
24 0.45
25 0.08
26 0.09
27 0.09
29 0.06
3 -0.68
30 0.4
31 0.4
32 0.09
33 0.09
34 0.08
35 -0.15
36 -0.15
37 -0.15
38 0.28
4 -0.68
5 -0.53
50 0.4
54 0.36
55 0.36
59 0.4
6 -0.53
60 0.45
61 0.45
62 0.15
63 0.15
64 0.15
7 -0.57
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 cation
1 11 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 12 13 14 15 16 17 rings
6 16 17 23 25 26 27 rings
6 2 18 19 20 21 22 rings
6 26 27 30 31 32 33 rings
6 32 33 34 35 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
54

> <PUBCHEM_CONFORMER_ID>
0000767300000001

> <PUBCHEM_MMFF94_ENERGY>
127.0051

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.551

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410855460714490879
10319926 262 18262796392948312664
10439779 11 18411413982429704928
1100329 8 17692252933306191984
11578080 2 18342741857676430059
12128747 34 18336268946597298861
12166972 35 18129098914157789131
12422481 6 18114178700145014532
12857493 111 17332526774534992678
12925494 130 18338230467253223473
131258 43 17485949449632279734
13140716 1 18189336771345549855
13757389 114 17400378131406124276
14068700 686 18124318469402202851
14790565 3 17974018541652766324
14955137 171 18053380998840583862
15927050 60 18340485681101666070
16112460 7 18126576621868067433
17913733 40 18343023332246588267
21033648 144 18261105232659323183
21033648 29 18055904640552208320
21792934 111 18186805747814245225
22122407 14 17274277152740182121
22149856 69 18117303431789490945
22182313 1 17822280263172558783
22889206 1 18260541187453052306
23559900 14 18334581191900967479
244849 19 17968681365781779331
2838139 119 18272644679737965821
3178227 256 18411695500999465288
3298306 158 18270960253693919096
3411729 13 18408885153088527250
34797466 226 17917720071982571479
350125 39 18116159882960403423
4073 2 18187655716566123971
4093350 32 17632024060915240431
4144715 1 18335148544491389715
4340502 62 18410295825894819972
5104073 3 18261682467832089841
5109719 28 18269003157235027136
5265222 85 18048327931816106060
5385378 56 18412263947946432008
59755656 215 18409735054054255292
6086070 43 18198632021066092207
9896288 288 17686896525320662162

> <PUBCHEM_SHAPE_MULTIPOLES>
718.35
16.21
5.37
1.2
11.26
0.39
0.07
-9.07
3.14
-6.44
1.5
-0.7
-0.3
2.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1591.312

> <PUBCHEM_SHAPE_VOLUME>
378

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
