64436005
  -OEChem-04262413273D

 36 39  0     0  0  0  0  0  0999 V2000
   -1.3495    2.5780   -0.4449 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3505    0.7750   -0.0959 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148   -1.6331   -0.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7739   -0.0834    0.1804 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    0.3169    0.5918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8810   -1.2796   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5351   -0.8452   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3738   -1.1438   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -0.2861    0.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0194    0.9005    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    1.1392    0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4640    0.8550   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7308    0.1778   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    2.0748   -0.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    0.2253   -0.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137    0.9199   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1427   -1.1497   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7686   -1.2271    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894   -1.9060    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1747   -0.4083   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678   -2.2801    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -1.5538   -2.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4469    0.1897   -1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8479   -0.3099    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9625   -2.0531   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0071   -0.6659    1.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6328    0.6689    0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8688    0.2619   -0.7751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    0.5321    1.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829    1.8405    1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732    2.6884   -1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9298    2.0046   -0.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8512   -1.8114    0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -2.9891    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8004   -0.4183   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8257   -0.3647    0.8087 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 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  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
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64436005

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
47
65
22
8
72
39
18
56
11
41
7
16
71
62
57
69
35
6
30
63
32
10
2
19
26
70
36
25
52
44
37
29
42
21
61
38
27
23
4
59
68
13
12
46
3
58
28
40
33
51
54
53
5
55
34
9
49
50
48
45
43
14
60
17
20
15
24
31
66
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.45
11 0.2
12 0.17
13 0.05
14 -0.11
15 0.08
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.56
21 0.1
22 0.1
23 0.1
24 0.1
25 0.1
28 0.36
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.9
5 -0.57
6 -0.19
7 -0.2
8 -0.2
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03D7372500000001

> <PUBCHEM_MMFF94_ENERGY>
41.8087

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 11887956553243436747
10447042 23 18333726909978842263
106641 1 16271921648995313322
10670039 82 14923930251278449231
12236239 1 18202286900790909513
12516196 113 18343300379455154921
12592606 108 18342172311623978055
12596602 18 17203895149576280571
12623949 98 17845385357832961846
13533116 47 18272369831869666001
13668630 136 18335139813171179115
13685833 64 18335424591082930339
13862211 1 18408886226228893210
14508225 48 17967252001246263221
1454969 45 18410017662881343508
15183329 4 17240473698900122113
15716309 27 17632859733218720943
15728490 51 18059008513999217990
17134984 74 17895469328165081619
17492 89 18122623851891301906
17857418 61 18343585148988097659
18222031 100 18334293179841821785
18335252 114 8214152819970718227
19784866 240 18409733976286580013
200 152 18411699868110884033
20028762 73 18272932717335579758
20281389 69 9799694788007519507
20621476 66 9511451234758896186
21267235 1 18412833481588878326
21637258 2 18202558484626658049
22079108 93 17489298707630089952
22224240 67 17275099548545629822
22956985 138 17414737379197283438
23198884 109 14923940146650756023
23402539 116 18187647964034090561
23522609 53 18054260745286768288
23559900 14 18264204897814576785
2838139 119 11314307269906350867
2871803 45 18114180817505875955
3004659 81 18040432213682206641
3009799 131 17312820489690984893
3014063 24 18273493481719742431
314194 84 18412550937729729155
351380 3 18201716271794854039
4325135 7 18413390951612254150
4340502 62 15052020060793352092
439807 62 18194965365438878719
445580 204 13334725805213450567
46194498 28 17458623479982100501
465052 167 18202004343186989431
474113 269 16661469733246829442
5104073 3 18267862775389377392
5283173 99 17822565002583182317
559249 180 18343022178071367417
5718773 13 18262514772222808602
59682541 35 18271517689568449626
5969126 39 18334289847432711333
7495541 125 17632573859657631000

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
17.32
2.1
0.83
16.81
0.71
0.06
-10.74
1.99
-0.06
0.3
0.95
0.06
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
843.264

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$