24729233
  -OEChem-06192615443D

 34 34  0     0  0  0  0  0  0999 V2000
    1.6475   -2.0272   -0.3109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    1.8090   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    1.3984    0.7364 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0016    0.2804   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6670   -0.4986   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.7157   -0.4963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6751   -1.0730   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404    0.8548   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0062    1.2442   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -1.4624   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0897   -0.9335   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0776    0.9490    0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -1.0388    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -3.3859   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8897    3.1677   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9991   -0.0237   -1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4754    1.6373   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3079    2.2803   -0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9729   -2.4982   -0.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7510   -0.2469   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -1.9061   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    1.7042    1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0578    0.0260    1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -1.7624    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -1.3648    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4673   -0.0732    1.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0016    0.6912    0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8784    1.4866    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -4.0063   -0.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6042   -3.6767   -1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -3.5923    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700    3.4587    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    3.3742   -1.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914    3.7881   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  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
 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
 15 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24729233

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
50
35
48
8
6
51
33
18
14
10
45
49
42
46
37
24
29
43
44
39
34
28
36
12
25
31
20
38
23
13
26
7
9
27
41
40
2
32
22
21
11
19
30
5
17
15
16
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.14
12 0.27
14 0.28
15 0.28
18 0.15
19 0.15
2 -0.36
27 0.36
28 0.36
3 -0.99
4 -0.14
5 -0.14
6 0.14
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0179569100000001

> <PUBCHEM_MMFF94_ENERGY>
47.6029

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18267300941420583516
11132069 177 18271529822086175551
11680986 33 18194120711608513015
13140716 1 17977671131985343451
13380535 21 18193570977322404005
14178342 30 18261959548282198848
14614273 12 18334566932720528989
14648413 74 18123467172502616170
14790565 3 18049187706416437405
15042514 8 18121215652352779410
15219456 202 18411982420950020294
15309172 13 18339926046746173034
15490181 7 18272083890279571558
16945 1 18337678615009127975
193761 8 18265897947556451671
19784866 170 18337682987412520289
20344682 10 18338240478320005407
20510252 161 18343020029723199464
20511035 2 18123750859424258575
20645477 56 18199178680752476688
20871998 184 18408880767336152341
21501502 16 18265616481153870823
21524375 3 18130784628960685590
22344851 341 18190177888702354347
2334 1 18337677412402454303
23366157 5 17969789579614559318
23402539 116 18127116687813047223
23419403 2 16173044625730497535
23558518 356 18187931604032683313
2748010 2 18337395911661214823
305870 269 18339353081324532750
3250762 1 18193841440097776659
43471831 8 18408036312758058634
568465 68 18051716604434023587
589210 1 18266179426812285735
7364860 26 18198338451477644694
81228 2 17479150412674142466

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.52
3.24
0.89
2.28
0.5
-0.25
-1.47
-2.23
-0.17
0.4
-0.12
0.02
0.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.096

> <PUBCHEM_SHAPE_VOLUME>
171.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
