24278699
  -OEChem-04192418023D

 37 38  0     1  0  0  0  0  0999 V2000
    3.2658   -2.6949   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6325    2.3622    1.2846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3718   -0.5400    0.1030 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6622    2.5409   -0.9023 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5213   -1.0200   -0.6471 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3316    0.5768   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -1.5969    0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7664    0.3954   -0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5296    0.1161   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -0.8771    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699   -2.1654    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0883    0.7508    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8315    1.2635   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1868   -1.3180    0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0934    0.8339    0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1344    1.8197    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -0.4470    0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115   -1.4070   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    0.5216   -1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    1.5365   -0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4507   -2.0631    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580   -2.3577   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814    0.8968   -1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3659   -0.2810   -1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -3.0016    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -1.8615    1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600   -0.0009    1.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867    1.1975    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -2.3096    1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9746    1.3930   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    2.6325   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9582    1.4858   -0.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2605   -0.7637    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   -3.4156   -0.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    3.1581   -1.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7488    2.8480   -1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    3.0360    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 34  1  0  0  0  0
  2 16  1  0  0  0  0
  2 37  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24278699

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
32
43
25
44
18
11
21
24
29
64
16
57
2
60
38
15
5
61
63
8
26
3
54
4
62
58
51
53
33
46
59
55
68
28
13
34
66
31
7
9
69
27
50
36
14
42
52
23
19
20
6
12
65
30
22
48
56
10
40
37
45
47
67
41
35
17
49

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
10 -0.14
11 0.28
13 0.1
14 -0.15
15 -0.15
16 0.28
17 -0.15
2 -0.68
29 0.15
3 -0.81
32 0.15
33 0.15
34 0.4
35 0.4
36 0.4
37 0.4
4 -0.9
5 0.27
6 0.41
7 0.41
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation
1 4 cation
1 4 donor
5 3 6 7 8 10 rings
6 8 10 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
017276AB00000001

> <PUBCHEM_MMFF94_ENERGY>
51.2434

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336265643677673381
11132069 177 18040721363834086101
11405975 8 18265618684551156643
11715629 250 18410856568271928894
12173636 292 18261393291825958623
12403259 415 18188776037542512445
12507560 40 18336267859785878575
12916754 54 18341620252805441715
13140716 1 18189897509179524915
13296908 3 18261119530241622847
14178342 30 17968099771475545610
14790565 3 13943851510042819798
15196674 1 18335145254809983319
15219456 202 18410013212773037078
15536298 74 18336271158326257470
16945 1 18116167716985843919
17804303 29 18045792186422476079
18186145 218 18269284473371449695
19784866 170 18335425720100205252
19786989 88 17703795799025367695
20510252 161 18408890607665286441
20645477 56 18261678090901803013
20645477 70 18130792213461656038
21065199 12 18335423456388585891
21452121 103 18410852140556331146
22943178 12 18334860472107211127
23402539 116 18116706503527117447
23557571 272 17967535653222214293
23559900 14 18261401000817722070
2748010 2 18260838046637976591
495365 180 18201143352557498878
5104073 3 18335428928725521955
59554788 281 16805601490494006347
633830 44 17489040253398510751
7364860 26 18341052926396448846
7808743 9 17905890637017888512
90316 7 16950551190784391004
9709674 26 18334303071336315475

> <PUBCHEM_SHAPE_MULTIPOLES>
328.15
8.68
2.6
0.92
2.35
0.03
-0.05
-3.62
-1.83
2.04
0.02
0.36
-0.2
1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.181

> <PUBCHEM_SHAPE_VOLUME>
190.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$