10222114
  -OEChem-06282409283D

 56 56  0     1  0  0  0  0  0999 V2000
    0.6473   -0.2835    1.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5288    1.5188   -1.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2195   -2.7839    0.5451 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    1.9675    2.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2958    3.4719    1.6929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8207   -0.5060   -0.6122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548   -0.6474    1.4421 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1538    0.4867    0.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -3.7538    3.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880   -1.6545   -1.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277   -0.8060   -0.6729 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8570   -3.0098   -1.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511   -0.0313    0.3454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1915   -3.8560   -0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138   -3.7845   -3.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1375   -0.2668    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.5262   -0.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    1.4700    0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682    1.7621   -0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4348   -1.9839    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365    1.9272   -1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249    1.8666    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    1.6306    0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.3510    2.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612    2.1969   -2.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    2.1363   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4177    2.3014   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    2.4563    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -1.8220   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.0824   -2.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.3263    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740   -2.8364   -2.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -0.5453   -0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3243   -0.3948   -1.4919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2736   -3.9676   -0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -3.4204    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7604   -4.8591   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   -3.2003   -4.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616   -4.7288   -3.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2842   -4.0133   -3.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6116    1.9445    1.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    1.9674   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.0808    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4312   -0.3778    0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.8454   -2.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0853    1.7403    1.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    1.2507    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9457    2.2675   -0.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8487   -1.7368    3.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2535   -2.1716    2.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145    2.3247   -3.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2504    2.2176    0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3713    2.5110   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4490   -4.0123    3.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3163   -4.3361    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    2.5217    2.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4 28  1  0  0  0  0
  4 56  1  0  0  0  0
  5 28  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 43  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 44  1  0  0  0  0
  9 24  1  0  0  0  0
  9 54  1  0  0  0  0
  9 55  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 28  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10222114

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
11 0.36
13 0.36
16 0.57
17 0.57
18 0.14
19 -0.14
2 -0.57
20 0.57
21 -0.15
22 -0.15
23 0.36
24 0.33
25 -0.15
26 -0.15
27 -0.15
28 0.66
3 -0.57
34 0.37
4 -0.65
43 0.37
44 0.37
45 0.15
46 0.15
5 -0.57
51 0.15
52 0.15
53 0.15
54 0.36
55 0.36
56 0.5
6 -0.73
7 -0.73
8 -0.73
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
1 9 cation
1 9 donor
3 12 14 15 hydrophobe
3 4 5 28 anion
6 19 21 22 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
009BFA2200000001

> <PUBCHEM_MMFF94_ENERGY>
54.0314

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17676768777440000393
10256941 240 18335971068977039014
11578080 2 18340506502944069153
12160290 23 17388009467259580097
12403259 415 18199479916752292784
12788726 201 17098085959038706907
13540713 4 18337411369138230166
173720 79 16515404050097783377
21033648 29 18129088095757870712
21285901 2 18192175860819371667
21304303 282 17606088841364913943
22182313 1 18263946400517149971
23557571 272 18261691336317037365
23559900 14 18263094244682509980
4015057 19 18056488239964310534
469060 322 18055066829327964575
633830 44 18051410670093516677
6669772 16 18189331269339722599
7399639 24 18196670681084877882
9981440 41 18200573891576055952

> <PUBCHEM_SHAPE_MULTIPOLES>
526.96
11.32
5.12
2.97
2.74
3.65
0.15
-11.21
-1.34
-3.47
0.76
0.82
2.49
8.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.761

> <PUBCHEM_SHAPE_VOLUME>
306.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
