92919
  -OEChem-06042102373D

 39 41  0     1  0  0  0  0  0999 V2000
    2.6219    0.1909    1.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948   -2.0049   -1.5009 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402   -2.6486    0.1687 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9113    1.7949    0.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020    2.8865   -0.4181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.6150    0.1062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795   -0.6880    0.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4707    2.6234   -0.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.6000   -0.0861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415   -1.7310    0.2582 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127   -0.3912    0.3052 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0865   -0.9536   -0.9864 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4588   -1.4109   -0.5327 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8542   -0.3201    0.4577 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5993    0.8344   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8690    0.4348    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661    1.9653   -0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    1.6589   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9631   -0.5470    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737    1.7972   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9243   -2.9667    0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0746   -1.7391    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826   -1.1715    0.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.1757   -1.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -1.5590   -1.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4394   -0.7123    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9962    1.3324   -0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    0.4929   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -2.7087   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510    2.4114   -0.1092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -2.8885    0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1214   -1.5764    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736    2.0877    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -3.1825   -0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6070   -3.8231    0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -2.9495    1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5745   -1.0774   -0.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3268   -1.4109    1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5003   -2.7374    0.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 32  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92919

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.79
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.07
17 0.04
18 0.14
19 0.55
2 -0.68
20 0.87
21 0.37
22 0.37
29 0.4
3 -0.68
30 0.15
31 0.4
32 0.4
33 0.4
4 -0.68
5 -0.57
6 0.05
7 -0.53
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 9 donor
3 6 8 17 cation
5 1 11 12 13 14 rings
5 6 8 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00016AF700000003

> <PUBCHEM_MMFF94_ENERGY>
64.5165

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.219

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18266440059040729482
10366900 7 17846489327393814017
10616163 171 18411420605021173382
10906281 52 18190762996534376353
1100329 8 16106989012423809875
11405975 8 18267303132175372338
11552529 35 17846495980430128059
116883 192 18410296947561740095
11806522 49 18262236736934074776
12553582 1 18192733313103565831
12633257 1 18055075350437428618
13140716 1 18269278958570157683
13296908 3 18411137995977631818
13911882 115 18201450224140308006
14787075 74 17970346138534935194
14790565 3 17184196583212218109
15099037 37 18410570703817542531
15196674 1 18410855425773704682
15352361 1 18337674230138110667
15375358 24 18341608153444589205
17492 89 18336264540151439234
1813 80 17676496068254085621
19141452 34 18272657883211413795
19591789 44 17184758433073171805
20261772 1 17988361584721467302
20645477 70 17488174898971381126
20681677 274 18265328418156504314
21065198 57 18266457612065509256
221490 88 18341898433753226486
23402539 116 18260824882895296038
23557571 272 18412554197351326932
23559900 14 18196367018834461214
4325135 7 18115028618755212148
5104073 3 18341047424268666576
7364860 26 18124035886513476681
8809292 202 18267587901049347647
9709674 26 18127130766768824870

> <PUBCHEM_SHAPE_MULTIPOLES>
398.5
9.4
3.18
0.84
1.5
0.03
-0.11
-2.27
1.3
-1.99
-0.19
0.46
-0.21
1.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.649

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
