903
  -OEChem-06042102293D

 30 31  0     0  0  0  0  0  0999 V2000
   -1.3324   -3.2131    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554   -0.7673    0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073    2.1045   -0.4805 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3369    0.3601   -0.7420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348    1.6201    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    1.7630    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    0.4101    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1048    0.7418   -0.2842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    1.6393   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    2.6440   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -0.9399    0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -0.2127   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5820   -1.9055    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045   -1.5454   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -0.7406   -0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8414   -1.9585   -1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    1.0159    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3231    2.7405    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    2.4027   -0.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3183    1.7894    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    3.7077   -0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    2.6297   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -1.2257    1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    0.0668   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7658    0.2647   -1.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -2.3073   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6943   -2.6331   -1.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -2.4725   -0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7600   -1.6829   -2.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397   -3.2868    0.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 30  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
903

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
14
1
28
16
29
22
31
24
27
13
30
18
3
33
4
32
21
10
9
26
7
19
23
20
8
15
17
5
6
12
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.3
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 0.57
16 0.06
2 -0.57
21 0.15
22 0.27
23 0.15
24 0.15
25 0.37
26 0.15
3 0.03
30 0.45
4 -0.73
5 -0.18
6 0.18
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
5 3 5 7 8 10 rings
6 7 8 11 12 13 14 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>
16

> <PUBCHEM_CONFORMER_ID>
0000038700000002

> <PUBCHEM_MMFF94_ENERGY>
20.4026

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18057013940421027879
12553582 1 18339935912349225428
12592029 89 17831589678006934193
1420 336 18123195601989716790
16945 1 18337676316990705768
19591789 44 18338520725495329649
20201158 50 18342457053988995918
20645476 183 17679607561459083158
21501502 16 18412830217456243128
22721475 48 18341618165050097392
22802520 49 18339641256128498009
23184049 29 18409727387337139130
2334 1 18122345941193627842
23559900 14 18339633538600417832
2748010 2 18051408771000098705
576247 118 17029410539776562235
598444 67 18410582751580616015
7364860 26 17257654946383911513
81228 2 18411145718339587792
8809292 202 18411703162445466246
9709674 26 18341613703011723630

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
5.25
3.18
0.91
3.12
0.41
0.01
2.11
0.87
-0.7
-0.18
0.28
0.13
0.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.051

> <PUBCHEM_SHAPE_VOLUME>
172.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
