44129621
  -OEChem-04192420293D

 31 33  0     0  0  0  0  0  0999 V2000
    0.7066    0.9018    1.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    0.4466   -0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2120   -1.1146   -0.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7522    1.8136    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6825    0.5093   -0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2282    1.8609    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9441   -0.7924    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007    0.3477    0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4365    1.0895    0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0184   -1.5459    0.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -0.9497    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.9560   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3622   -0.0724   -1.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744   -0.4658    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7594   -0.0643   -0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9033   -1.3357   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643   -1.5845    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    2.5050   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1458    2.0309    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023    1.6564   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8911    2.8609    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527    2.1117   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420   -2.5561    1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -1.5134    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776    1.9198   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6715   -1.9988   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255    0.4951   -2.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8016   -0.2488    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554   -0.1363   -1.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0890   -2.0038   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -2.4811    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44129621

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.3
14 -0.3
15 -0.3
16 -0.15
17 -0.15
2 0.05
22 0.15
23 0.15
24 0.15
25 0.15
26 0.27
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
4 0.26
6 0.28
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 3 cation
1 3 donor
5 2 13 14 16 17 rings
5 3 5 7 12 15 rings
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
02A15D5500000001

> <PUBCHEM_MMFF94_ENERGY>
31.9025

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17917712366504975065
11137873 295 18341907285026410107
12186901 62 17240772800053253291
12363563 72 18130517348861236420
12553582 1 18267326273733482656
12670545 2 18410851036618256750
14289901 80 11743846875578901812
14341114 328 13038893435452432734
14848160 33 18131355206670393318
15239154 128 11818992976420428183
15375358 24 18337949099497019544
16752209 62 18115583730119206608
17834072 14 18202562860908260196
1798214 20 18413388709592054102
1798214 55 11386375867560508814
1813 80 14908178685693960385
18186145 218 18333447642794669881
19862831 5 18040433282701886545
200 152 17703791409584342178
20279233 1 18409450327713552432
20369508 70 18410003339144240808
20374829 77 18409163282011121882
20645477 70 18272090530372669052
20671657 53 18342741805909923392
21069387 34 18060708281507988660
21250096 35 17989204832882846112
21864079 5 13840257104699217134
22079108 93 13045954507784574821
22646028 28 17418099810255480692
22854114 59 8646769997354662373
22959321 60 9151173155641335005
23559900 14 18337387240449765816
251288 83 14261349163548621992
2637199 183 13407078063866549320
3004659 81 17968095266766872066
32948 21 18113613448057649685
3323516 105 18408602565330145531
33382 64 17344907641084012167
49207404 50 9799692605973975772
4921388 177 16588318223174367051
4990 188 18408315605780294777
5161694 15 18260548926460944022
5281201 14 18333732454902999373
5374978 207 12175625083264042539
573450 72 15698007331726232795
633830 44 18260818328738474189
6442390 28 9006761117091762544
7808743 9 9150013167344383686
8988823 20 15841255008942744945
90316 7 13901924296896527363
960060 61 18408891745636324388
9709674 26 18263926712001813483
9882013 296 11455885862633023134

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
9.81
1.79
1.22
0.16
0.2
0.18
-2.61
3.65
-0.8
-0.18
-0.38
-0.19
0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.502

> <PUBCHEM_SHAPE_VOLUME>
183.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$