1241
  -OEChem-04232408183D

 43 45  0     1  0  0  0  0  0999 V2000
    1.9726    3.5909   -1.6008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645    4.7819    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -1.0128   -0.2013 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.2175   -0.8451   -0.5386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9661   -1.7104   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2335    0.6517   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037   -0.2100    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405    0.4817    1.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5323    1.2650    0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5340   -1.5268   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3255   -1.9362   -0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    1.4668   -1.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369    2.6562    0.9823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    2.8437   -0.8128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -1.2406    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095   -2.4268   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    3.4392    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965   -1.2068   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3458   -1.8636    1.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -3.0500   -0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9304   -2.7683    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7406   -1.3798   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1291   -0.8744   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9543   -2.6348   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -2.0533    1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -0.8283    1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    0.5717    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364   -0.2410    2.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    1.1411    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4743   -2.6727    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605   -2.5011   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6675    1.0171   -1.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246    3.1304    1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -0.5526    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6369   -2.6561   -2.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5839   -0.5038   -1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -1.6472    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7674   -3.7552   -1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -3.2544    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9037    4.5203   -1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    5.0149    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6296   -0.8240   -0.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8105   -2.0713    0.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 40  1  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 18 22  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1241

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 -0.14
11 0.41
12 -0.15
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 0.08
18 -0.29
19 -0.15
2 -0.53
20 -0.15
21 -0.15
22 -0.3
3 -0.81
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.29
40 0.45
41 0.45
42 0.15
43 0.15
5 0.27
6 -0.14
7 0.27
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 donor
1 22 hydrophobe
1 3 cation
6 10 15 16 19 20 21 rings
6 6 9 12 13 14 17 rings
7 3 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
31

> <PUBCHEM_CONFORMER_ID>
000004D900000004

> <PUBCHEM_MMFF94_ENERGY>
67.7733

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.534

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 18262513693832050175
11101153 10 18336271142312284078
11265709 11 18411702041338052947
11578080 2 17313678040167839996
11833330 49 18193552268613440275
12553582 1 18266480744433064919
12623949 98 17275110479000684758
12730499 353 17977110381730806987
12788726 201 17973439901888329067
13004483 165 18267006272373346587
13009979 54 17916885542409299659
13083527 12 18411130329835515954
13134695 92 18339068367800283879
13140716 1 18265904561663617441
13294875 104 17698152195024308721
133893 2 18262818370137567769
13681431 1 18335140911991353166
13955234 65 18193838369723921443
14178000 15 18412825789566162887
14181834 199 18261677072646394543
14955137 171 18268144447749960138
15163728 17 17317905885704485941
17357779 13 18055610868308188279
17980427 23 17846494816720532345
17980427 26 17697301173225201717
1813 80 18411699850867958099
18915476 22 18046080512378322355
20600515 1 18272083881531790327
21304303 282 16748133067247626518
21452121 199 18410854352063607328
22112679 90 18195552318813679258
23114952 82 18262794202794293863
23366157 5 18118673547035626903
23419403 2 17983539049407102153
23559900 14 18340198717335910651
25147074 1 18129401392056840009
3187 122 18119781687463353528
394222 165 17831285469477759939
6442390 28 17044297467687030368
6443956 14 18410846672846665835
7364860 26 18267019638316313791
7399639 24 18057300844120368426
7471813 234 18272359889494707063
77188 2 18411695465542259981
81228 2 18121504552816021218
9841814 1 18187352251467770899
9925002 15 18123208825967265588
9981440 41 17546435039715405083

> <PUBCHEM_SHAPE_MULTIPOLES>
436.03
6.94
5.24
1.33
6.19
7.15
-0.16
-10.03
0.27
-2.15
1.05
-0.38
0.28
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.873

> <PUBCHEM_SHAPE_VOLUME>
239.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$