2274417
  -OEChem-05181315143D

 32 32  0     0  0  0  0  0  0999 V2000
    1.2317    1.8136   -0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -0.8609    1.3712 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980   -1.3434   -0.2350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9629    0.5112   -1.3203 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1043    0.8673    0.9068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229    1.0053    0.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877    1.0798    1.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4922    0.1891    0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010    0.3707   -0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4699   -0.6576    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    1.3016    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    0.0935    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412   -1.1822    0.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4550    0.7521   -0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3720   -2.0073   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3857   -0.0730   -1.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3441   -1.4527   -0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7612   -0.4069   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2509    0.6705    2.0395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9286    2.0660    1.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    0.3484   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438    1.3813    0.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6844   -0.6238    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1215   -1.6646   -0.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -1.6238    1.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4951    1.8251   -0.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1209    0.4612    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    1.7906   -0.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -3.0817    0.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1424    0.3588   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0687   -2.0951   -1.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5388   -1.1878   -0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 18  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2274417

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.06
11 0.57
12 0.57
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.66
2 -0.57
25 0.15
26 0.15
27 0.37
28 0.37
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.5
4 -0.57
5 -0.43
6 -0.43
7 0.2
8 -0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 3 4 18 anion
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0022B47100000001

> <PUBCHEM_MMFF94_ENERGY>
31.8965

> <PUBCHEM_FEATURE_SELFOVERLAP>
42.203

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 10447929469144151852
106641 1 15841262714952804834
11724838 91 9511165344297167160
11858739 19 18201715146223057637
12555020 224 18412824698961350915
12596602 18 15985104085615084002
12670543 26 18260544498782301797
13167372 99 11097840891784969327
13533116 47 17846778546027644016
13668630 136 18060142041630841487
13685833 64 18202002131410765522
14366163 111 15574716898027845452
14573314 32 18113614569413275149
14576447 43 18339368466377525906
15048467 5 12540693726022240175
15183329 4 18261670385920371549
15188451 53 15985098587692428175
15348495 7 12463559708210631087
15475509 35 14907632130268992476
17834072 8 18187363238183523995
18222031 100 17346599673061082152
19784866 240 18130794455798113273
20369508 70 18131346440515795168
20645477 70 18413107260474662024
20871999 31 17749394719725445244
21150785 3 15213297569566104195
21285901 2 17894907382658435734
21637258 2 17845932940493156154
22061861 79 18411412908697943253
22079108 93 10303807692177390509
221357 26 18186798076132496165
2215653 11 18335698351844716007
22849339 104 17096100185262846291
22956985 138 16412693072298627070
23272321 79 7997962471408720305
23559900 14 18337950220198972097
23622692 118 17897438390539718018
25122255 55 17989215884098027903
270888 7 11314615133362770438
2767999 5 12685091497002484263
2871803 45 18187650172258931314
2916195 48 8935000369738901645
29717793 49 18411984654349137484
3004659 81 18113616755820777562
312425 54 13398639355110101895
3472631 163 14057014835905643802
351380 3 17989487411481717550
4047638 21 7997970176648770576
46194498 28 17748828561389211204
465052 167 17775851215926066812
59682541 52 18260542342587368021
960060 61 18260552221070125150

> <PUBCHEM_SHAPE_MULTIPOLES>
336.99
16.4
1.65
1.1
18.57
0.25
-0.03
7.52
-5.67
-1.5
-0.02
-0.05
-0.06
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.231

> <PUBCHEM_SHAPE_VOLUME>
193.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$