3654103
  -OEChem-05062418333D

 56 59  0     1  0  0  0  0  0999 V2000
    8.2228   -1.8047    0.3211 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849    1.8944    1.0098 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    0.2857    0.9897 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127    0.2633    0.1947 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5674   -0.2734    1.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306    0.2600   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7621   -0.4622    1.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    0.5725    0.4557 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5048    0.8941   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    0.1485    1.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645    0.0205    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2870   -1.3668    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1544    0.9840    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    0.3650   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -2.2016    0.6535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3775    0.9566    0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5572   -1.7422   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8716    1.8422   -0.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7802   -0.6507    0.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.4875   -0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4138   -3.4714    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3718    1.8351    0.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -3.0118   -1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8657    2.7208   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314   -0.5483   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138    1.5901   -1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6888   -3.8764   -1.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1157    2.7171   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5982    0.5721   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -1.3201    0.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951   -0.2564    2.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298   -0.7691   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502    0.8448   -1.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.4407    2.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -1.5158    1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.6752   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.7685   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.9699   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    1.1445    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679   -0.4814    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -0.0623    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7901    1.8282    1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702   -1.9091    1.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5874    0.2890    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8439   -1.0978   -1.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269    1.8614   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.5349    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7063    2.3065   -1.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1339   -4.1461    0.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3440    1.8348    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2001   -3.3259   -2.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6691    3.4035   -2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0782    2.4637   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473   -4.8649   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8900    3.4006   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    0.6658   -1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  8  1  0  0  0  0
  2 42  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 43  1  0  0  0  0
 16 22  1  0  0  0  0
 16 44  1  0  0  0  0
 17 23  2  0  0  0  0
 17 45  1  0  0  0  0
 18 24  2  0  0  0  0
 18 46  1  0  0  0  0
 19 25  1  0  0  0  0
 19 47  1  0  0  0  0
 20 26  2  0  0  0  0
 20 48  1  0  0  0  0
 21 27  2  0  0  0  0
 21 49  1  0  0  0  0
 22 28  2  0  0  0  0
 22 50  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 24 52  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3654103

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
7
96
6
130
118
54
82
137
109
120
131
108
56
38
64
26
126
88
123
92
45
133
61
132
102
148
57
16
119
129
149
107
2
97
73
14
78
124
62
63
37
30
89
53
29
55
127
25
125
5
121
90
91
33
99
49
105
58
144
140
114
36
8
39
85
116
75
122
23
79
136
104
95
40
44
24
72
115
74
113
84
106
101
103
11
80
35
98
18
50
13
42
12
77
19
94
34
69
17
143
110
76
15
100
150
68
51
145
112
60
10
93
52
28
117
147
32
46
47
1
70
87
27
135
48
3
43
86
146
22
4
9
41
31
81
138
21
71
128
83
20
67
59
134
142
65
111
141
139
66

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.18
10 0.37
11 0.29
12 -0.14
13 -0.14
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
4 -0.84
42 0.4
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
53 0.15
54 0.15
55 0.15
56 0.15
6 0.27
7 0.27
8 0.28
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 cation
1 4 cation
6 12 15 17 21 23 27 rings
6 13 16 18 22 24 28 rings
6 14 19 20 25 26 29 rings
6 3 4 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
0037C1D700000007

> <PUBCHEM_MMFF94_ENERGY>
99.5556

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18343024351383309569
10391435 84 18131624587646946114
105312 117 18340486673881903773
11135926 11 18040987406962205914
11297750 10 17843393245117056147
11331351 85 18041283167332531308
11524674 6 17060340734195681239
11545043 162 17988922322792871026
11796584 16 18201721743567559614
12082328 90 18041001769316759698
12236239 1 18261115192672521160
12522641 33 18339919304855508381
12643181 29 18201433658377516402
13540713 4 17701519922025915649
13690498 29 18339078319387220899
13757389 114 18411416190538923165
13782708 43 17416967407995596502
13911987 19 18267574729424400781
14933364 13 17894918408214368176
15064981 113 18124292940369277597
15183329 4 17023176150729854058
15230672 131 18339077086763943994
15320295 44 18265339576618300212
15439362 3 18051978013845460853
1577012 14 18187366554441699404
15876981 60 18187651357517113365
16114785 44 15719937044356625439
20505436 4 17968654918026836795
20721686 146 17388249049732603661
20771845 165 18193280681010369021
21756936 100 17749392576773797673
21781055 127 17772467894193777297
23081809 10 17895191138990540032
23559900 14 17988636415547119720
23569943 247 13037813651079434020
23576562 1 18188203312745147085
24771293 8 17823416171329647228
249057 3 18412544297246435872
25223398 141 18200876300487280398
25269216 80 18190764083478198534
3610482 184 17895209821613040020
397830 11 17702653506114300490
4015057 19 16343123823530216081
4098825 35 18333452023714052914
4107672 100 18410293623040801103
44062 13 18341328980902437569
44249763 50 18339065082003096304
44317340 157 18411422856249064672
44802255 64 18334011649816182151
484985 159 17417821685876299723
497634 4 17531240712411648111
5265222 85 18339926025218777474
531348 171 18409449189183514202
559249 180 18412263938987498531
58902169 19 18187086157227571372
59755656 520 17167584886117643659
6009941 240 18273495663510361614
6086070 43 16988265543413022730
613672 6 17060348413760736016
9831232 110 18342467994215640302

> <PUBCHEM_SHAPE_MULTIPOLES>
582.84
21.67
3.54
1.37
36.79
2.76
-0.09
-3.96
3.71
-8.05
1.55
-0.11
0.11
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1244.421

> <PUBCHEM_SHAPE_VOLUME>
323

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$