10255
  -OEChem-05052420213D

 30 30  0     1  0  0  0  0  0999 V2000
   -2.2792   -1.4477   -1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -3.0128    0.0742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3718    3.2545    0.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0742    2.0754   -0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -1.1468    1.6503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0153    0.1234   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2733   -0.6854   -0.1158 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0336   -0.6625    0.4855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1279   -1.2336    1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683    1.5782    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    0.0355   -0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5816   -1.8462   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0980   -0.0401   -1.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2385    2.2956   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    0.7126    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2621    0.1167   -1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.5584   -0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8905   -0.0735    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -2.2817    1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824   -0.7255    2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537   -2.0317    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441    1.6192    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157    2.1384   -0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -1.0791   -2.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    0.3629   -2.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254    0.5311   -1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1233    1.2230    0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    0.8370    1.6141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -2.2089   -1.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2167    3.7448    0.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10255

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 0.06
11 -0.28
12 0.66
13 0.14
14 0.66
15 -0.3
2 -0.57
21 0.36
27 0.15
28 0.15
29 0.5
3 -0.65
30 0.5
4 -0.57
5 -0.9
7 0.14
8 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 2 12 anion
3 3 4 14 anion
5 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0000280F00000002

> <PUBCHEM_MMFF94_ENERGY>
30.4708

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17617099101053547388
10353120 184 18189343522569785494
12138202 97 18267319637745266468
12716758 59 18341615850321213758
13380536 167 17972855000467703939
14617773 55 18189598497730194266
14817 1 9532416773937646299
15490181 8 17760930636894423905
16945 1 18335702784008333390
19837323 101 18340489954440241524
20511035 2 17754465551404092074
20559304 39 16900739714737209520
20711985 344 18341899588519043966
21524375 3 17973453100412383048
22802520 49 18059299747120415862
23419403 2 17272265110542787873
23557571 272 18272368724168601156
23559900 14 18126854790579582206
2748010 2 18047485434323612352
3060560 45 17544755634018934316
353137 74 18187914088834257927
430814 3 17681016010089748148
44249140 249 17703241679967844462
53812653 217 18336563637209555994
68419 9 18116135697814657466
7364860 26 16971109567000286505
81228 2 18410301332116915280

> <PUBCHEM_SHAPE_MULTIPOLES>
280.23
3.79
3.06
1.34
2.94
1.38
-0.07
0.04
-1.27
-3.1
0.37
0.38
-0.26
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
570.179

> <PUBCHEM_SHAPE_VOLUME>
163.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$