24510
 OpenBabel05082101303D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.7857    0.8704    0.2627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.6291   -1.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519    2.0331    0.9064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1220    1.0107   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4121   -0.0631   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0800    0.9108    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4400   -1.4669   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -0.4951    1.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101   -1.5529    0.5150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    0.9674   -0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    0.1448   -0.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.6901    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033   -1.1684   -0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -0.1077    0.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4944   -1.9663   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5315   -1.4360    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    2.0080   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -0.0519   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3925    0.1424   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0915    1.1846    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7809    1.6192    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421   -1.7530   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -2.1916   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8665   -0.5402    2.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439   -0.7150    2.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4364   -1.4219    0.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -2.5506    0.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6120   -1.5862   -1.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    0.2928    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -2.9992   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3815   -2.0569    0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712    2.6312    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    2.3995    1.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24510

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.63
11 0.09
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.4
33 0.4
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 11 12 13 14 15 16 rings
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00005FBE0000000B

>  <PUBCHEM_MMFF94_ENERGY>
49.7569

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18340756071046710706
11471102 22 18412543227915227506
11715629 250 8502361226810556330
12251169 10 18130788932048157865
12363563 72 17385441059351742419
12382932 28 18059859441435865923
12500047 106 18265044735144642885
12633257 1 18270959033944241466
12707595 3 17022627497941683089
12932764 1 18272658956093122029
13296908 3 17894908524998267277
13693222 15 18343860039225971203
13764800 53 13686302396009755719
14289901 80 18130782395123848976
14787075 74 16477660289089395517
15501101 241 18410011044204923292
16945 1 18272369745996141532
17804303 29 18269287771911731295
17834072 14 18263628697654691799
18981168 100 13326582873067743865
200 152 17845637240605789135
20279233 1 18334287639481410559
20281475 54 18334860459581024766
20361792 2 17313391123182461573
20442098 301 18272651246584647039
20645477 70 18339909472419970311
20653085 51 9006789678634122365
22445834 79 18272653458661453639
231179 274 11815898929378238138
23402539 116 16877943790009749014
23557571 272 16733256932453316477
23590187 214 18271800284793333886
3797600 57 16556783228830366010
458136 41 18268438008801564848
549884 4 9078846164090654463
7097593 13 17988368069931822738
81228 2 17678165006293187285

>  <PUBCHEM_SHAPE_MULTIPOLES>
312.55
6.66
1.97
1.31
0.04
0.14
0.07
2.09
-2.3
0.53
0.08
-0.66
-0.2
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
655.799

>  <PUBCHEM_SHAPE_VOLUME>
174.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
