24798685
  -OEChem-04242407083D

 41 40  0     1  0  0  0  0  0999 V2000
    0.4429    2.6753   -0.7049 P   0  0  2  0  0  0  0  0  0  0  0  0
    1.6431    2.0664    0.1913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.4940   -0.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -0.3848    1.3328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    2.7119   -2.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0870    3.9961   -0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -2.2496   -0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6348    1.1751    0.9764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9447   -3.6761   -1.4742 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005   -1.0779    0.6480 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9430    0.2368    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -2.0629    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -1.6519    1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5816   -0.8331   -0.4895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2292    0.8202   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3228   -0.0029    0.1124 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3324    1.1176    0.4083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218   -1.2301   -0.4553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1028    0.2906    1.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -3.4147   -1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    0.9158    1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    0.0434    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -3.0482    0.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383   -1.7724   -0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7421   -2.0977    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -1.8171    2.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088   -2.5973    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1087   -0.9323    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -0.6491   -1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2257    0.0104   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1863   -1.7376   -0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369    0.1641   -0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9085    1.0373   -0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0625    0.3229   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8538    1.9894    0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6017    0.7976    1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170   -0.9896   -1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -1.6072    0.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5430    3.1796   -2.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4957   -0.0908    2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -4.1147   -1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 39  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  CHG  1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
24798685

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
63
20
26
61
5
9
65
70
30
42
48
11
52
8
21
12
34
31
15
19
3
41
69
29
43
13
56
67
66
17
59
57
38
10
33
46
27
58
40
60
6
37
62
25
45
18
64
51
1
54
14
4
16
36
7
22
55
68
23
28
53
24
50
39
49
44
32
47
35

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.51
10 -1.01
11 0.5
12 0.5
13 0.5
14 0.5
15 0.28
16 0.28
17 0.28
18 0.28
19 0.66
2 -0.55
20 0.66
3 -0.55
39 0.5
4 -0.43
40 0.06
41 0.06
5 -0.77
6 -0.7
7 -0.43
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 cation
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
017A65DD00000002

> <PUBCHEM_MMFF94_ENERGY>
28.8115

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
12403259 327 17418373597045722104
12553582 1 18408038498911944154
12596599 1 18271519883848870466
12633257 1 18130779028302310882
13004483 165 18261385594933905656
13533116 47 17972332965016173723
13931106 250 17975381691315724220
14178342 30 17983005944981220665
15003188 3 17415305852214551782
15537594 2 18260836990424246226
20261772 1 18411419475692876498
20291156 8 18333733520191791840
20600515 1 17703803504344792785
21421861 104 17908722952810709171
23419403 2 13132253044681075112
235170 7 14490189397525031474
23598288 3 18041832888142731358
23598291 2 18266745864105130295
6992083 37 18413106173494696747
7064713 232 18131631158018747515
7097593 13 18268152148383806617

> <PUBCHEM_SHAPE_MULTIPOLES>
363.5
7.99
4.42
1.59
2.17
0.05
0.02
-3.51
4.38
-1.11
-2.71
-0.16
-0.19
-2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.457

> <PUBCHEM_SHAPE_VOLUME>
229.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$