21820463
  -OEChem-05042419143D

 33 35  0     1  0  0  0  0  0999 V2000
    1.9663    0.5579    1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543   -2.1320   -1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2731    2.1822    1.0255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    0.1650    0.1984 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8475   -1.6736   -1.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4721    1.5795   -0.9895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9691   -1.2242    1.1601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1826   -0.4937    0.4372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5047    1.3648   -1.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791   -0.7926   -0.7507 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6351   -1.5417   -0.0899 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9709   -0.4586    0.7665 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1929    0.1546    0.3702 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9561    1.3795   -0.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5207   -0.2121    0.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2464    1.2452   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786    0.6769   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6593    0.5092   -0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -1.2864    1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997   -0.2347   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0190   -2.3299    0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6755   -0.8652    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -0.3690    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    1.9845   -0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8860    1.1000   -0.6042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5920   -1.1233   -1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982   -2.2973   -1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2750   -2.7449   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6518    1.7468   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7573    2.9585    0.6963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712   -2.0786    1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    2.1140   -1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    1.2228   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21820463

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
13
8
4
16
15
2
9
6
3
11
12
7
5
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.27
11 0.28
12 0.54
13 0.28
14 0.28
15 0.11
16 0.04
17 0.23
18 0.41
19 0.47
2 -0.68
26 0.36
27 0.36
28 0.4
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.4
33 0.4
4 0.05
5 -0.99
6 -0.57
7 -0.57
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 5 cation
1 5 donor
1 9 cation
1 9 donor
3 4 6 16 cation
3 4 7 15 cation
3 7 8 19 cation
5 1 10 11 12 13 rings
5 4 6 15 16 17 rings
6 7 8 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
014CF42F00000001

> <PUBCHEM_MMFF94_ENERGY>
40.0263

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18040435464661434477
10608611 8 18336262353664373580
107287 299 18272932721745824642
11132069 177 18113619001545328189
12173636 292 17677603169210438549
12236239 1 15841552959656582946
13214271 11 18261386797450395229
13296908 3 18408045104302704547
13544592 145 18336270020244242079
13760787 5 17418379077502956529
14289901 80 17989202642270190201
15219456 202 18410294709203348834
15309172 13 18131070462891267242
15375358 24 18334289864474858305
16945 1 17822011978008517973
18175812 5 18408888421041616510
18186145 218 18261961747294541281
19422 9 16272212959452451878
200 152 17560514002461944855
20279233 1 18407760326390570387
204376 136 18129942411622352466
20510252 161 18334856078846589633
20645477 70 18059572447310259254
23227448 37 18051131698908601348
23402539 116 17967525770576234374
23532345 42 17967255329354494541
23557571 272 18114472231047419800
23559900 14 18113902607189925094
296302 2 18409728478200868433
474 4 16126938989653667450
495365 180 18129080265467350633
5104073 3 18261110751296692257
633830 44 18269830939562207485
77492 1 15913330182281860731
81228 2 17750809756925691101
8272917 22 17632025147721021599
9709674 26 18334860528110512935

> <PUBCHEM_SHAPE_MULTIPOLES>
343.52
8.35
1.94
1.13
0.55
0.01
0
1.94
0.03
-0.91
0.23
-0.2
-0.12
1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.507

> <PUBCHEM_SHAPE_VOLUME>
184.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$