19372492
  -OEChem-04242422313D

 40 41  0     0  0  0  0  0  0999 V2000
   -2.7779    0.1982   -0.0933 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -1.0448    0.8378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334    1.4251    0.5935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963   -0.0513   -1.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1044    1.2350   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.2725   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7703    0.0091   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0176    0.0842   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -1.1970   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -1.1589   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861    2.5122   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822    2.5992   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2707    0.0118   -0.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042   -2.4401   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -2.3650   -0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910    2.9975   -1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2531    3.1127    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8358    0.0194    1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734   -3.6286   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4178   -3.5911   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    3.3089    0.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231    2.4253    0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3966    3.3625   -0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8689    2.6033   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -0.8367   -0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6892    0.8539   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839   -2.5436   -0.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1511   -2.4541   -0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766    2.2690   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659    3.9284   -1.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    3.1944   -2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    2.3398    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    3.8950    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3542    3.5691    1.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.8743    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9294    0.0598    1.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531   -0.8883    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4903   -4.5840   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842   -4.5178   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2509   -1.1359    0.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  2 40  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19372492

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
11 0.14
12 0.14
13 0.14
14 -0.15
15 -0.15
19 -0.15
2 -0.68
20 -0.15
27 0.15
28 0.15
3 -0.65
38 0.15
39 0.15
4 -0.65
40 0.5
5 -0.14
6 -0.14
7 -0.14
8 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 16 hydrophobe
1 17 hydrophobe
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 8 9 10 rings
6 9 10 14 15 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
012799CC00000001

> <PUBCHEM_MMFF94_ENERGY>
74.7769

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.752

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762899166799903502
10967382 1 18122346778759573807
1100329 8 18267298909906236378
11578080 2 16764171712197808729
11680986 33 17978231552335311809
12553582 1 17186160868802324438
13140716 1 18266739267278015306
13583140 156 17168409571325257179
14178342 30 18196088837649540448
14223421 5 18122906430146515379
14787075 74 17773855649524589376
14790565 3 18338537282173029076
15042514 8 18337666537957315210
16945 1 18410294700755780606
193761 8 17762617287546822342
19591789 44 18266193900683586487
20028762 73 17985831664686288199
20510252 161 18272646836043657160
20600515 1 18413385454339334920
20739085 24 18049180868474288384
21501502 16 17976819019058678046
2334 1 17978227489137623886
23388829 49 18341323392860146973
23419403 2 16171925266995653851
238 59 17683758312454021383
2748010 2 18122628515866426694
34934 24 16967732962543911435
350125 39 18119814856857599926
352729 6 18338800133991520566
394222 165 17823420576995382376
43471831 8 18266454317614960594
589210 1 17691399720318603842
7364860 26 17838330787875452970

> <PUBCHEM_SHAPE_MULTIPOLES>
397.83
4.7
4.62
1.03
0.13
1.6
0.02
-1.17
-0.45
0.19
0.03
0.17
-0.6
-0.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
841.675

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$