1129608
  -OEChem-06202408563D

 35 36  0     0  0  0  0  0  0999 V2000
    5.9736    1.3981   -0.2709 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -0.9083   -0.1371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -0.2394    0.4341 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3525   -0.7381   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    0.6763   -0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -1.7838   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4702    0.8016    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -1.6087    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5312   -0.8732   -1.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7811   -0.2562   -0.4883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7966   -0.0146    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -1.0322    0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0580    1.0814   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2557    1.4216    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8022   -0.4603    0.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173    1.6534   -0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0894    0.8825    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -0.9211    0.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4866    1.4263    0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    0.9148   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -1.6867   -1.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -2.7953   -0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8905    1.8041    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    0.6720    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6732   -1.8038    1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184   -2.3303    0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -1.9335   -1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992   -0.4328   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -2.0784    0.4747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933    1.6904   -1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    1.8802    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7332    1.9871   -0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4809   -1.0603    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4423    2.6983   -0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9923    1.3278    0.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1129608

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
52
9
54
77
37
70
15
71
55
42
47
78
80
53
75
28
7
39
29
58
69
36
24
50
19
60
10
72
21
32
56
74
67
27
22
76
16
68
11
73
30
44
31
20
5
59
35
38
45
79
12
17
40
14
57
6
64
4
65
18
33
1
26
25
8
3
13
23
34
41
63
48
51
46
62
49
43
66
61

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.29
10 -0.14
11 0.57
12 -0.15
13 -0.15
14 0.35
15 -0.15
16 -0.15
17 -0.15
2 -0.57
29 0.15
3 -0.66
30 0.15
33 0.15
34 0.15
35 0.15
7 0.3
8 0.3
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 10 12 13 15 16 17 rings
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00113C8800000002

> <PUBCHEM_MMFF94_ENERGY>
37.6468

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18411984676177174356
10366900 7 18338226159389729267
11401426 45 10231754483105672175
11796584 16 12823294593891945524
12251169 10 18334297565789070063
124424 183 11312057668487771103
12507560 40 18335422310286367623
12555020 224 10087638178961149369
12596602 18 16950277425316271792
13214271 11 18335417968074405511
13288520 33 9295293845623031537
13675066 3 18343299288216736074
13760787 5 18410844452470185598
13897977 58 18410293627362259141
14251752 14 18272654528778158500
14251764 75 16664327587285224228
14341114 176 18261398836317579017
14790565 3 18411142467424364916
14848160 23 8574714581113261876
15048467 5 18412263960789382572
15196674 1 18411698781272810718
15239154 128 18410291415106078444
1601671 61 18342737416685370832
17349148 13 10809343313006704204
17834072 8 16415764136828669040
17862501 102 10953455224069914628
18186145 218 17203319061307188450
18222031 100 8286207171455653890
18785283 64 17096945765333348388
19784866 170 18407761417554876133
19784866 9 18410570652536664450
20645477 70 17846224324044192022
20671657 53 8286195076495835183
21065199 12 18187930530544216419
21501925 9 8142083178216936070
21652331 79 18409164398534203621
22079108 93 17168144580886787144
23402539 116 8935006962023246515
23402655 69 18130785677037902060
23557571 272 16660925461283245223
23559900 14 18048592625353511315
2916195 48 18199742699825460272
293599 30 18343021120850152936
449060 50 18408323259454207919
5104073 3 18260545589260812729
542803 24 17704072889151451777
59755656 520 17676203611373534026
633830 44 18410004434255731158
7495541 125 13479140120249008132
76465 3 8430308035314547373
77779 3 18408322164052995931
90127 26 18335990791461444386
960060 61 13470692568381698480

> <PUBCHEM_SHAPE_MULTIPOLES>
340.87
12.51
1.75
0.86
5.28
0.05
0.03
-5.32
-1.05
0.36
0.08
-0.4
0.03
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.341

> <PUBCHEM_SHAPE_VOLUME>
197.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
