4034
  -OEChem-04242413113D

 55 58  0     1  0  0  0  0  0999 V2000
   -6.5085    3.3198   -0.2186 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    0.1454   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.2361   -0.2621 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584   -0.6699    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3538    1.5613    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8055   -0.1800   -0.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    2.0519   -0.6088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002   -0.3218    0.5551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2516    1.7028   -0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9932    0.6020    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -1.7672    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    0.9279   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854    1.6419    1.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    0.3718   -0.7002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7695   -2.5394    1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -2.2627   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    0.6678    0.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    0.4855   -1.5677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2797    2.4880    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9424    1.2180   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -3.8644    0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1307   -3.5878   -1.3230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8672   -0.0493    1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    2.2762    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7644   -4.3886   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931   -0.2318   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7502   -0.4991    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1429   -0.3346    2.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4456   -1.7279   -0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -0.6264    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244    1.7349    1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1589    2.2055   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724   -0.3403   -1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6323   -0.8230   -0.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747    3.0966   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    2.0322   -1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5678   -0.3111    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422    2.7573   -0.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0944    1.6455   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    1.8109    2.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7062   -0.4217   -1.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0235   -2.1397    2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499   -1.6607   -1.7944 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    1.0251    1.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1649    0.6880   -2.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4371    3.3066    1.7633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6160    1.0445   -1.7154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777   -4.4878    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884   -3.9943   -2.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -5.4197   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1804   -0.5822   -1.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6410   -1.0604    0.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.2412    2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2141   -0.4761    2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8190    0.4978    3.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 40  1  0  0  0  0
 14 20  2  0  0  0  0
 14 41  1  0  0  0  0
 15 21  1  0  0  0  0
 15 42  1  0  0  0  0
 16 22  2  0  0  0  0
 16 43  1  0  0  0  0
 17 23  2  0  0  0  0
 17 44  1  0  0  0  0
 18 26  1  0  0  0  0
 18 45  1  0  0  0  0
 19 24  2  0  0  0  0
 19 46  1  0  0  0  0
 20 24  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4034

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
63
39
88
73
83
37
61
26
21
38
91
79
74
89
62
59
76
35
84
40
66
90
60
13
77
86
30
52
14
58
42
22
82
49
64
47
25
53
43
33
36
12
80
48
24
46
32
27
81
51
17
45
56
68
54
18
29
44
50
15
75
31
55
67
28
9
23
78
87
16
65
34
20
85
11
19
8
10
41
7
69
71
2
72
70
6
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 -0.14
11 -0.14
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
21 -0.15
22 -0.15
23 -0.14
24 0.18
25 -0.15
26 -0.15
27 -0.15
28 0.14
3 -0.81
4 0.27
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 0.27
50 0.15
51 0.15
52 0.15
6 0.27
7 0.27
8 0.56
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 cation
1 3 cation
6 10 13 14 19 20 24 rings
6 11 15 16 21 22 25 rings
6 12 17 18 23 26 27 rings
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00000FC200000001

> <PUBCHEM_MMFF94_ENERGY>
89.7992

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18193560184128137572
10319688 77 16981502649359901815
10622 236 18118116103209310190
11405975 8 18337954592665433736
11545043 162 18130229358672436506
11796584 16 18411422817604232676
11809386 21 18261671596553068762
11991303 11 18260830402018007655
12107183 9 18260544485908241992
12293681 160 17845652539448661529
12616971 3 17240757381421217506
12643181 29 18411989027512061934
13073987 5 18189335848222759392
13540713 5 18042975452760274180
13583140 156 17131549548443735782
14118638 360 18044379563705819004
14347332 77 18193841671989561703
14844126 61 18269833275803429211
14856354 85 16081386136651830409
15131766 46 15866066691425007764
15183329 4 18186801357587750108
15250474 111 18187357779539112594
15301273 46 13118285841647756209
15439362 3 18123755245197667325
15484559 13 14936553468887108374
15537594 2 17748545927404047000
15799311 1 16732986436062075050
15927050 60 18411137996606308391
17492 89 18122348153423538670
17844677 252 18267309909908117084
19489759 90 17775004561607792776
20554085 129 18057589998276571361
21033648 29 17632571669841215602
21315763 178 17894908547507059304
21424621 283 18058176020704960777
21703447 108 17908417309810138920
22182313 1 17844836786934097238
23522609 53 17604733126432536564
23559900 14 18272374209021725448
3383291 50 18272087232123213439
3610482 184 17749970941364786108
4015057 19 16773507849944095609
4017518 198 18129947776169180398
4058900 60 18193002513385556489
4073 2 18342457071796463106
4403749 210 17917138529447716582
44062 13 18337111266998645998
4409770 3 18339082696481446723
497634 4 16515971496322989555
504843 32 18259703372862170651
5080951 261 18193529320914544398
5085150 59 18201432584330133791
5104073 3 18337107981892360744
559249 180 18408322189659204390
58260988 114 17095817623796248011
59755656 520 18408601444813141173
6669772 16 18198912414070234791
6691757 9 18272093777215107361
6712543 237 18194651867143422434
70251023 43 17761214714758713051
7226269 152 18272091560854357048
9981440 41 17989209226856423711

> <PUBCHEM_SHAPE_MULTIPOLES>
568.13
16.53
4.35
1.48
21.53
4.88
-0.45
-8.22
-1.37
-10.04
0.28
1.81
0.26
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1220.307

> <PUBCHEM_SHAPE_VOLUME>
313.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$