236330
  -OEChem-04182413263D

 34 36  0     1  0  0  0  0  0999 V2000
   -5.5396   -0.0107    0.7037 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    0.4571   -1.8771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125    3.0654    1.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857    1.3428    0.8117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    1.9545   -0.1077 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857    0.4721   -0.3514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0199    0.8824   -1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.9940    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476    0.9305   -0.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749    0.6579   -0.8529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    2.2239    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -1.9786   -0.8869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -1.3554    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9987   -0.5615   -1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0159    1.6743   -0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174   -3.3222   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467   -2.6990    1.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -3.6823    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908   -0.7690   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    1.4669    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    0.2451    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476    0.3268   -2.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    1.9393   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027    1.3492    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    2.4373   -0.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6030   -1.7239   -1.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883   -0.6334    2.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061   -1.3565   -1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5329    2.6325    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6427   -4.0882   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299   -2.9806    2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -4.7286    1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7760   -1.7253   -0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8061    2.2667    0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
236330

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
7
2
6
3
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.14
11 0.69
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.18
24 0.37
25 0.37
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.73
5 -0.49
6 0.5
7 0.14
8 -0.14
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
5 4 5 6 9 11 rings
6 10 14 15 19 20 21 rings
6 8 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
5

> <PUBCHEM_CONFORMER_ID>
00039B2A00000001

> <PUBCHEM_MMFF94_ENERGY>
59.696

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.592

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18336840748868798249
11067466 332 18187363220534182470
11578080 2 17315628491821727988
12553582 1 17687461265610858959
12596602 18 17558854977646278803
12716301 132 17899986224730839154
13140716 1 18337663234626103203
13533116 47 18337394838863532323
13583140 156 18340198614673258285
13681431 1 17976519642737301670
13878862 14 18193259812266093677
14178342 30 18263359360350433391
14223421 5 18335699412833572061
14787075 74 18043254539967516746
14863182 85 18042419065706628927
14955137 171 18270112405981073810
15209289 33 18410854391055942604
15338160 23 17043153434534454896
16945 1 18343014488903696628
17134984 74 17908952708450827079
18981168 100 13469538136774909199
201361 129 18341897376700635165
20559304 39 18269269080351001105
20567600 347 18334574684957013739
20600515 1 17326316741413194630
20645477 70 18262227825589118607
21120745 212 17476931151722816646
21421861 104 18265337200931991425
21524375 3 18338226189069222286
21731228 192 18194385913043914104
21731516 1 17682395849895931071
2255824 54 18261398823147808246
22956985 138 17605257519910972218
23419403 2 17248701288128101274
23557571 272 17329410767424627618
23558518 356 17693927901241129981
23559900 14 18040997277028693069
238 59 18334870415040826115
3052486 1 16300098902511451715
31174 14 18338230454230255631
427121 178 18336546143601946881
458136 41 18334864934520027413
57003041 12 18127686252396029041
633830 44 18129942415717451141
6442390 28 18194690490786898827
7097593 13 18124591990536434835
7364860 26 18340763741367671535
81228 2 17397530383035990654
8509985 295 17766280873682545457

> <PUBCHEM_SHAPE_MULTIPOLES>
412.34
6.45
3.72
1.53
10.8
1.93
0.18
-0.98
0.5
-4.15
1.52
-0.87
-0.1
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.679

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$