51958025
  -OEChem-05052416323D

 36 38  0     0  0  0  0  0  0999 V2000
   -2.2136   -0.5748    1.4509 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530   -0.2952    2.4244 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904   -1.9913   -2.0575 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4027    4.4521    0.6758 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4779    3.5567   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194   -0.2120   -1.1004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0267   -0.1867   -0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    1.1112   -0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4997   -0.3016   -0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    2.2087    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -1.1787    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7716   -0.5787    0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6263   -0.3688   -0.6625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706   -1.1598    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -0.7547    1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7847   -0.3345   -1.4688 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9888   -0.7130    1.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -1.5914   -0.9299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1619   -0.7163    0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0422   -0.5090   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    3.5413   -0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   -1.5763   -0.9618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3833   -0.6978    1.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0594   -1.1294    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    0.9421   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491    1.4705   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677    2.4181    0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    1.8674    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -2.1113    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1327   -0.9169    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7029   -0.1732   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -1.9428   -1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1467   -0.8503    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9325   -0.4822   -1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9421   -0.3498    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1451   -1.1177    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
51958025

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
41
31
20
47
11
49
48
35
38
32
23
46
10
24
13
34
21
16
36
44
33
8
28
17
7
26
25
42
15
43
22
4
45
50
9
30
37
18
3
19
5
12
14
29
2
40
6
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 -0.11
11 -0.18
12 0.04
13 0.23
14 0.03
15 -0.15
16 -0.15
17 0.19
18 -0.15
19 -0.15
2 -0.19
20 -0.15
21 0.91
22 0.19
23 -0.15
24 -0.15
29 0.15
3 -0.19
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.9
5 -0.9
6 -0.57
7 -0.09
8 0.14
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 4 5 21 anion
5 1 6 9 12 13 rings
6 12 13 15 16 19 20 rings
6 14 17 18 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0318D10900000001

> <PUBCHEM_MMFF94_ENERGY>
58.3803

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.648

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17821727222178109171
12107183 9 15622594964282540403
12166972 35 18059856177624633817
12236239 1 17275383201376811843
12516196 113 18410573972372330126
12616971 3 18202005469491787543
12617007 42 18410572903299864104
12707595 3 18260829297636607139
12788726 201 17969499308159321634
133893 2 17756114020166526828
13590594 115 18338806615498616801
13673619 4 17703236088390099078
13899415 154 18408610275023210748
13911987 19 18115892779171235590
14341114 176 16272209678076748059
14347329 18 15503754336430833703
14556957 393 17973478479864772852
14739800 52 17058925761494187921
14955137 171 18412553110387328623
17357779 13 18270665477298490228
1813 80 18342460313821603388
18222031 100 18413107238572869494
18785283 64 18116432737673993629
20369508 70 18187079576820604827
21033648 29 17702927150954206419
2132832 1 18273219694708514441
21365058 113 18337404780605430373
23175994 123 18408325471457213279
23559900 14 18411418457890960051
3004659 81 16443338720549728722
314173 85 18340487776923633370
3411729 13 18043808899843862848
6442390 28 17045992923497607440
67856867 119 18199743820927838929
6823239 73 16805886298782244893
7471813 234 18202003235476213201
7495541 125 17748826341012340211
81228 2 18048317743504722624
8863177 126 17750528441342929531
9841814 1 18260537944182284048
9971528 1 18202280307746987307

> <PUBCHEM_SHAPE_MULTIPOLES>
466.49
12.68
3.11
1.64
10.98
6.27
-0.15
-8.13
1.34
-4.17
0.41
-0.53
-0.38
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
1002.526

> <PUBCHEM_SHAPE_VOLUME>
259.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$