2755
  -OEChem-04252422553D

 33 33  0     1  0  0  0  0  0999 V2000
   -1.2001    0.9092   -1.9364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    0.4257   -0.0684 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    0.3412    0.7476 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3375   -2.9072   -0.3712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    1.1366   -0.5382 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9393    0.2028    0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2032   -0.4671    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.9170   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545   -1.9237    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6616   -0.1744    0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809   -0.3418   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1811    1.9802    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251   -0.5437   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5254    1.7785    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0975    0.5166    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847   -1.8500   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    2.1804   -0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    0.3559    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6624   -0.8245    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0712   -0.2799    1.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5865    1.3959    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6357   -2.5865    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764   -2.1170   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9240   -2.2374    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9177    0.8666    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316   -0.8136    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8708   -0.3512   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883   -1.1669   -0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    2.9673    0.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1153    2.6138    0.9525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    1.0136   -2.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9086   -0.5592    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004    1.1264    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2755

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
11 -0.15
12 -0.15
13 0.07
14 -0.15
15 0.1
16 0.48
2 -0.9
21 0.36
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.4
32 0.4
33 0.4
4 -0.56
5 0.42
6 0.27
7 0.27
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor
1 4 acceptor
3 7 9 10 hydrophobe
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000AC300000001

> <PUBCHEM_MMFF94_ENERGY>
37.3986

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
114674 6 18334860485003351482
12107183 9 17840319817690284025
12251169 10 18273214231156074757
12596602 18 16845009125484422155
12892183 10 18130791165790186105
13533116 47 18344149198611480523
13544592 145 18260547775963694031
13583140 156 17702941582228956401
14115302 16 14273454807586694049
14251764 30 17630341731375001742
14252887 29 18408887334457023816
14386348 63 18186522111667073099
14790565 3 17616538797048764300
15342816 4 17022618714886394371
15375462 189 17846490444079984040
15422964 175 18410289177554730796
15475509 84 17559400154017499928
16945 1 18199729432850915108
17834074 16 18408604764390285459
1813 80 17240490204063769717
19141452 34 18335422400665589363
20281475 54 18335711502718104349
20645477 70 18408881850158430295
20871998 22 18409732824502219108
21041028 32 17916584207493093672
21065199 12 18412265069017363945
21673915 165 18268708496977989479
22224240 67 18200301247574352032
22485316 2 18411138052355584155
23402539 116 16009019575377365861
23557571 272 17675918776919995164
23559900 14 18410856594274055657
26918003 58 18412824716093429417
2748010 2 17910937068886982836
276578 36 15051744087553832773
31174 14 18412541011659563124
33824 294 18410572903131202002
3421961 26 18342177705100620866
4047638 21 10375869671155095844
42 15 18408888468808463673
5104073 3 18271524169851368049
9709674 26 18262806284416491347

> <PUBCHEM_SHAPE_MULTIPOLES>
308.46
9.58
2.23
0.94
10.41
1.28
-0.3
3.43
2.48
-2.11
-0.08
0.17
-0.21
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.935

> <PUBCHEM_SHAPE_VOLUME>
178.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$