70468266
  -OEChem-04242408293D

 39 39  0     1  0  0  0  0  0999 V2000
    4.3956   -1.4059   -0.6864 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -0.4330    1.2551 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591    0.7287   -0.5652 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4026    3.0993    0.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7733    2.0487    1.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274    0.6970   -0.1153 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4285   -0.5161    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    0.8712   -1.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1985    0.4390   -0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2547   -1.8790   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0470    1.9945    0.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0591   -2.9653    0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    1.1268   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    0.2610    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    0.3837   -1.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8676   -4.3245   -0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318    0.0282    1.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    0.1510   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5515   -0.0267   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0211   -0.2786   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0805   -0.6068    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022   -0.3090    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1182    0.0039   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    1.7304   -2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -1.8314   -1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -2.1627   -0.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -2.7078    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7479   -3.0257    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4125    0.2577   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1470    1.3268   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1318    1.9938   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    0.3144    2.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.5168   -2.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8155   -4.6262   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -5.0850    0.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -4.3078   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239   -0.1048    2.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    0.1095   -2.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6101    3.8925    0.7572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  1  0  0  0  0
  4 39  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70468266

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
19
16
13
17
15
5
14
18
23
6
10
21
7
20
11
12
2
9
3
22
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
11 0.66
14 -0.15
15 -0.15
17 -0.15
18 -0.15
19 -0.14
2 -0.34
20 1.16
3 -0.34
32 0.15
33 0.15
37 0.15
38 0.15
39 0.5
4 -0.65
5 -0.57
6 0.2
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 13 hydrophobe
1 16 hydrophobe
1 4 acceptor
1 5 acceptor
3 4 5 11 anion
5 6 7 8 10 12 hydrophobe
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
043342AA00000001

> <PUBCHEM_MMFF94_ENERGY>
41.5548

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.588

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17989198244292237750
11036077 51 18125162636707377435
11552529 35 18412830209093077418
11578080 2 17969771076821972549
121448 382 18269822130621349501
12173636 292 18195254312698023173
12293681 25 17764837562838995887
12500047 106 18261943068581926399
12532896 13 17984995786677037297
12596599 1 18260553299175494932
13583140 156 17988912376123289210
13631057 29 18264489666820258398
14115302 16 18334572447595531117
14289901 80 18410299125110191880
14787075 74 17829328339091866296
15099037 8 18189626101352935423
16752209 62 18115571756103981875
16945 1 18337392634406287556
18186145 218 18041569044571188732
187816 3 18340472388694343093
200 152 16660653955289703009
20600515 1 18271538567078005249
20602899 9 18263627495148141071
20645476 183 18041267778258415423
20681651 13 18260259759377278032
20871999 31 18261103123498129279
21339142 149 18201997686262142757
21452121 199 18049722115878776547
22112679 90 18042145261087789477
23402539 116 18272360937451123997
23419403 2 17700398458994167939
23493267 7 18059582317508809816
23557571 272 18340767142965744245
23559900 14 18412257321096587986
298252 57 16952508231846486709
4921388 177 18411987939983158150
59755656 520 18267872679425588657
81228 2 18272661151470042441
90127 26 17275103917022975648
9709674 26 18129948862605663894

> <PUBCHEM_SHAPE_MULTIPOLES>
378.03
7.82
3.29
1.43
9.16
2.97
0.09
2.99
0.67
-5.66
-0.46
-0.38
-0.59
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.779

> <PUBCHEM_SHAPE_VOLUME>
220.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$