5287969
  -OEChem-09052306113D

 48 51  0     1  0  0  0  0  0999 V2000
    2.3974    1.1259    2.5289 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1826   -1.8741    1.8097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1418    0.4493   -0.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0897   -1.7258   -0.3169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9712    2.9955    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986    4.1157    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672   -3.9489    0.0231 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2509   -1.9650   -0.3981 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0374   -2.6481    0.9673 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0755   -1.9333   -1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -4.0290    0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -3.3436   -1.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -0.6269   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2252    0.5563   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4721   -5.2742   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3533   -0.5822   -0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    1.7785   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.6424   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.8275   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    3.0103    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    1.6093   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3802    2.8419   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557    1.3793   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    1.1529    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    1.3913   -1.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4927    0.9411    0.8608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    1.1795   -1.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    0.9545   -0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920   -2.6181   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9909   -2.7609    1.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8782   -1.3962   -0.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612   -1.4977   -2.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1748   -4.4488    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -4.7010    0.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -3.9657   -1.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -3.2716   -1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295   -5.9696   -0.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6777   -5.7033    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -5.2081   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132   -2.3351    2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0988    0.6718   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9959    3.7321    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -2.4910   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3617    3.7478    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157    1.5634   -2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    0.7640    1.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8461    1.1892   -2.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857    0.7894   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  9  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  1  0  0  0  0
  4 43  1  0  0  0  0
  5 19  1  0  0  0  0
  5 44  1  0  0  0  0
  6 20  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  2  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5287969

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
5
3
7
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.18
11 0.27
12 0.27
13 -0.14
14 0.08
15 0.27
16 0.08
17 0.09
18 -0.15
19 0.08
2 -0.68
20 0.47
21 0.05
22 -0.14
23 0.03
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 -0.15
3 -0.16
4 -0.53
40 0.4
41 0.15
42 0.15
43 0.45
44 0.45
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.53
6 -0.57
7 -0.81
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 cation
6 13 14 16 17 18 19 rings
6 23 24 25 26 27 28 rings
6 3 14 17 20 21 22 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0050B02100000001

> <PUBCHEM_MMFF94_ENERGY>
90.4552

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.85

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17555462726324000409
10162869 55 15966526406340973337
107951 10 17749686142110274874
1100329 8 17259910615599094501
11578080 2 12203887849415943212
12156800 1 15550735449798334174
12236239 1 17894630353617058364
12422481 6 17687714192319625866
12553582 1 16969704979835221662
12788726 201 17827931942170906914
13140716 1 18266736892013270889
133893 2 17759495817027470157
13726171 33 17760970558473886316
13785724 45 16969165098299762678
138480 1 17617379481082856822
14022347 108 18265332996159138040
14251757 5 18192444180242195860
14725015 67 18268987768730935623
14790565 3 18337968873469181309
14844126 61 18120363522393243634
15420108 30 17988097616822680675
15439362 3 17687176492168200828
15927050 60 18268713810231816869
16719943 64 18410013243571161214
16728300 4 17969197036735439923
16752209 62 18336536218043529249
17974551 9 15758600330848590230
19591789 44 18411420647880974191
20028762 73 18055920042241647519
20511986 3 17605255463133313388
20642791 178 17113837188708742164
20642791 239 17113847101777442196
20642791 35 18053111622606969207
20775438 99 16472867548391263279
20905425 154 18199189473287399189
21133410 230 17757320055542569010
22311459 1 18410856565043331885
22956985 138 17900817158968981603
23366157 5 17901112923084886845
23419403 2 17252358190518264537
23559900 14 17763450730578004725
23728640 28 18265891548176863762
3027735 51 18413109472245740875
3084891 72 18410292548829524237
3178227 256 18192163796740858579
3298306 158 18270679753964733782
3383291 50 18194398016468184050
3882209 13 16759124275712412366
43471831 8 18411136892271380645
5265222 85 18411989061987760124
5385378 56 18268156366400413577
57527358 35 15481020910749691579
59755656 215 18411980252661507757
602551 16 18340762741326392760
6287921 2 18122331394250335394
70251023 43 17038954404186110922
9981440 41 18408328786792677650

> <PUBCHEM_SHAPE_MULTIPOLES>
543.77
7.27
5.97
1.38
5.17
6.5
-0.54
-4.18
0.72
-2.8
-0.1
1.41
0.27
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1189.081

> <PUBCHEM_SHAPE_VOLUME>
294.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
