56700244
  -OEChem-04202409163D

 42 43  0     0  0  0  0  0  0999 V2000
   -1.6426   -1.2661    0.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    1.7828    1.5839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    0.5266   -0.2555 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334   -0.2377   -0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.4240   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785   -0.8592   -2.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2532   -2.1109    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159    1.1316    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.0853   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529    1.1742    0.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -0.3282   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503    0.9952    1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -2.1825   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707    2.3292   -0.2715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -3.4323    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -2.3071    2.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5716   -0.1047   -0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.2430    0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    0.9047    1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5760    2.3098   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2265    1.0929   -0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.1643   -2.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -1.0445   -2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -1.6551    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    0.0933   -1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9621   -0.8425   -1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821    1.5179    1.8785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7485   -3.9256   -0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -4.1104    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -3.2752   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -2.7451    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7260   -2.9564    2.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461   -1.3431    2.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8288   -2.0719   -1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942   -2.6103   -2.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3665   -2.9061   -1.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750    3.2847   -0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915   -1.0416   -0.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9149    0.1717    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457    1.3476    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    3.2421   -0.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2418    1.0780   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  2  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 19  1  0  0  0  0
 12 27  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 20  1  0  0  0  0
 14 37  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56700244

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
10
14
38
2
20
29
27
24
4
16
26
12
30
23
28
37
18
36
22
15
13
8
6
3
32
35
34
9
11
19
25
7
17
31
21
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.54
11 -0.15
12 -0.15
14 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
25 0.37
26 0.15
27 0.15
3 -0.55
37 0.15
38 0.15
39 0.15
4 -0.14
40 0.15
41 0.15
42 0.15
5 0.12
6 0.14
7 0.28
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03612D5400000001

> <PUBCHEM_MMFF94_ENERGY>
70.0422

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988645168817055884
10906281 52 18343311369955173097
11370993 70 18335698291393394822
11582403 64 16688152727925757649
11615757 297 15626220221748928272
11640471 11 16877671162090577350
12236239 1 16732980912169473597
12363563 72 17901392504087216779
12500047 106 18334289834288852412
12714826 92 18189353405590201283
12788726 201 17534087386601918779
14251757 17 18271244920068545059
15375358 24 18272928310819667044
15463212 79 17603297163476286785
15635459 17 17917716777352148350
16752209 62 17895469349212331723
200 152 16343695513198953308
20279233 1 18202002114331188108
20645476 183 17749107773155175609
20645477 70 17274820212689356316
21452121 199 17756429626979338981
23526113 38 18131346393102037963
23557571 272 18337116755771840334
23558518 356 17843418292607119488
23559900 14 18412260615289187040
23598288 3 16878810277859729393
2871803 45 17632293420237640732
3380486 145 17844527923330474547
4921388 177 18114188548499710683
59755656 215 18338503206529574871
81228 2 18262817262357661403
9709674 26 18343302556750158638

> <PUBCHEM_SHAPE_MULTIPOLES>
415.45
8.48
2.96
1.76
4.62
1.98
0.06
-1.79
1
-3.7
-0.58
0.95
0.82
2.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.421

> <PUBCHEM_SHAPE_VOLUME>
234.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$