3973
  -OEChem-04192414543D

 40 43  0     0  0  0  0  0  0999 V2000
   -4.5201   -1.9794   -0.1790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2639    0.2231    0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127    4.2777    0.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -0.0225    0.2767 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4514   -1.3357    0.9116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9277    0.3703   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1656   -2.3733    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5770   -0.7416   -0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.8373    0.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595    1.0042    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    2.3963   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    2.1715    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877    0.3465   -0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4936    3.0607    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9915    3.1416   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1719   -1.1009   -0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2663    1.0865   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    2.4811   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2989   -1.7711    1.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -1.8170   -1.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3796   -3.1635    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -3.2094   -1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3328   -3.8825   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.2812    1.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136   -1.6496    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9727    1.2833   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4949    0.5418    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584   -2.5153   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -3.3389    0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6307   -0.5076   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885   -0.8625   -1.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269    2.6658    0.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    4.2275   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    0.5933   -0.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1379    3.0538   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3357   -1.2254    2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247   -1.3073   -2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -3.6877    2.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -3.7695   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -4.9666    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 23  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3973

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.08
11 0.09
12 -0.14
14 0.47
15 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.16
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.84
40 0.15
5 0.37
6 0.37
7 0.28
8 0.28
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
6 1 4 5 6 7 8 rings
6 10 11 13 15 17 18 rings
6 16 19 20 21 22 23 rings
6 2 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000F8500000001

> <PUBCHEM_MMFF94_ENERGY>
74.5966

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18340208604339537255
10967382 1 18338519771258287328
1100329 8 17689992762548512480
11578080 2 17241880983177828476
116883 192 18196088846233712765
12553582 1 18266470797372976147
12788726 201 18048890593088469547
12839892 36 18339343254534546000
13083527 12 18262780909728081418
13140716 1 18339922735622345816
138480 1 18410573976588189155
14178342 30 18340762668027170864
14223421 5 18411981321644322220
14251757 5 17402634956121127134
14790565 3 18050012386901959109
14844126 61 17398106054704324634
14863182 85 18264779937515302308
16728300 4 17680668693718240392
16752209 62 17541660508839420529
17134984 74 17765971159570320343
17138139 8 16549726688327629143
17818456 19 17702397143727272393
18681886 176 18048029963632540280
19591789 44 18194967572275712220
19930381 70 18410009957747359683
20028762 73 17841433944796856150
20600515 1 17475783261662117680
20645477 70 18338796827188436663
20775438 99 17833786622598743773
20905425 154 18341338790676463044
21197605 99 16824481484081773043
21285901 2 17822555197393989157
21421861 104 18335990774286960777
21452121 199 18338503149877062528
2255824 54 18123190366403470989
23184049 29 18193275183109117304
23419403 2 17606927712828219342
23559900 14 18411128117558210393
23728640 28 17328303541602525915
238 59 17978505669985630131
283562 15 18341061795530899592
3060560 45 18122624126389004604
4280585 95 18122347883220868614
484985 159 15151868717740837722
5265222 85 15890547945469071726
59682541 52 18123997297081155719
6443956 14 18337394958163033949
81228 2 18051130293963354049
9709674 26 18409732837640399971

> <PUBCHEM_SHAPE_MULTIPOLES>
450.74
6.93
5.43
0.95
7.29
0.97
0.02
-4.41
0.76
-3.11
0.03
-0.36
-0.71
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
997.704

> <PUBCHEM_SHAPE_VOLUME>
241

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$