46948487
  -OEChem-04252405203D

 36 38  0     1  0  0  0  0  0999 V2000
   -3.6566    1.2824   -2.9197 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5521    2.0987    2.3402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1901   -3.0343    0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -0.7240    0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414   -2.5645   -0.6754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -1.8286    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1337   -1.7383    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8912   -0.9159   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283   -0.0353    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3947   -0.6267    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9405    1.3147   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039   -2.0576   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2278   -0.5556    0.5146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    0.1036    1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5983   -0.2622   -0.9698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0524    2.1441   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720    1.9082   -0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    0.2740    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2521    1.6239    0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4062    0.8325   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8067    1.1983    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0104    1.5627   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4320   -1.9112    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    0.0238    1.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -2.5438   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3160   -1.6047    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -0.1802    2.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319   -0.8338   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.1986   -0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    1.2874   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9474    2.0462   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    2.8918   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -0.1309    1.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -2.9105    0.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1178    2.2698    0.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    2.4165   -0.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 21  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46948487

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 -0.14
11 -0.14
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.18
20 0.18
21 0.18
22 -0.15
24 0.27
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
33 0.15
34 0.4
35 0.15
36 0.15
4 0.03
5 -0.57
6 0.6
7 0.01
8 -0.2
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 donor
3 4 5 7 cation
5 4 5 7 8 12 rings
6 10 14 15 20 21 22 rings
6 9 11 13 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CC608700000013

> <PUBCHEM_MMFF94_ENERGY>
50.4374

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 16455128585944940308
107951 10 12606868920351708577
10928967 22 10665223727048608600
11045515 52 17544179936882867911
11089746 13 17774993623201341672
11370993 144 16443890679491337178
11640471 11 17703512082534371829
11725454 13 16807266053010614975
12077114 3 17748818614207737551
12107183 9 18337387137681826650
121448 382 15123791820505046454
12173636 292 18131079216662526355
12633257 1 18259987089015075476
12892183 10 16298385742882532354
12895836 83 16200154245103455857
12895837 130 17131834304153729241
13103583 49 13190620490597215493
13402501 40 17823121368193542157
13544653 18 9871750208617656058
13583140 156 17240479195761818697
13675066 3 17167861937584136842
14251764 30 13623522421310953080
14251764 38 17631440349391032800
14950920 106 14923943479018409580
14957384 54 17749935717979457076
15188451 53 14707216564793064785
15342168 16 18341625767675156369
15475509 35 12401149264235894505
1601671 61 18335707169940199564
18219364 16 18186801336244470485
20645477 56 18187368709692680463
21033648 144 18337099163986859148
21033648 29 17603865542473942885
21095088 737 17985812964002210621
21713013 43 14189279491962541669
21864079 5 18124034533846503601
22182937 141 18410864295266403491
22393880 68 15554435289082276464
22950370 63 11458421315483508834
23379529 103 11387457735684848592
23559900 14 18272656715027846982
27216 239 18187088373214262155
283562 15 18266174131366569259
2838139 119 17774999098936569008
312425 83 16486988266741088012
350125 39 18266744777721146851
4259306 186 10087637091827612272
474 4 18341896242897646059
5081480 168 17841733810696388940
5104073 3 18261949765190276584
57724786 102 18337684044227818960
6328613 192 18338240479291131476
633830 44 18059301967555301750
6431902 208 10087649208363487940
7288768 16 18336562533703395329
7970288 3 11025799833588059000
9862522 239 18261946440194609452

> <PUBCHEM_SHAPE_MULTIPOLES>
440.66
11.1
2.84
1.76
6.02
1.12
0.58
-7.75
-2.09
-0.18
-0.04
-3.45
-1.05
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.852

> <PUBCHEM_SHAPE_VOLUME>
246.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$